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Chemical ID: 4577763

Chemical ID:

4577763

Name [?]:

2-(4-isopentyl-2,2-dimethyl-tetrahydropyran-4-yl)-N-[(4-methoxyphenyl)methyl]ethanamine

SMILES [?]:

CC(C)CCC1(CCOC(C1)(C)C)CCNCc2ccc(cc2)OC

InChi [?]:

InChI=1/C22H37NO2/c1-18(2)10-11-22(13-15-25-21(3,4)17-22)12-14-23-16-19-6-8-20(24-5)9-7-19/h6-9,18,23H,10-17H2,1-5H3

InChi Info:

AuxInfo=1/0/N:1,3,12,13,25,19,23,20,22,4,5,14,7,15,8,17,11,2,18,21,10,6,16,24,9/E:(1,2)(3,4)(6,7)(8,9)/rA:25cCCCCCCCCOCCCCCCNCCCCCCCOC/rB:s1;s2;s2;s4;s5;s6;s7;s8;s9;s6s10;s10;s10;s6;s14;s15;s16;s17;s18;d19;s20;d21;d18s22;s21;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₂H₃₇NO₂
All Atoms:	25
Heavy Atoms:	25
Chiral Atoms:	1

ZAP Information [?]

Total:	10.9844
Area:	595.554
Solvation:	-3.90448
Coulombic:	-26.4435

Bond Count [?]

All:	26
Single:	23
Double:	3
Rotors:	9
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	347.535
H-Bond Donors:	1
H-Bond Acceptors:	3
XLogP:	6.05
LogP (Chemaxon):	4.34

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value