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Chemical ID: 3967099

Chemical ID:

3967099

Name [?]:

4-[1-hydroxy-2-(1-methyl-2-phenoxy-ethyl)amino-propyl]phenol

SMILES [?]:

CC(COc1ccccc1)NC(C)C(c2ccc(cc2)O)O

InChi [?]:

InChI=1/C18H23NO3/c1-13(12-22-17-6-4-3-5-7-17)19-14(2)18(21)15-8-10-16(20)11-9-15/h3-11,13-14,18-21H,12H2,1-2H3

InChi Info:

AuxInfo=1/0/N:1,13,8,7,9,6,10,16,20,17,19,3,2,12,15,18,5,14,11,21,22,4/E:(4,5)(6,7)(8,9)(10,11)/rA:22cCCCOCCCCCCNCCCCCCCCCOO/rB:s1;s2;s3;s4;s5;d6;s7;d8;d5s9;s2;s11;s12;s12;s14;s15;d16;s17;d18;d15s19;s18;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₈H₂₃NO₃
All Atoms:	22
Heavy Atoms:	22
Chiral Atoms:	3

ZAP Information [?]

Total:	8.22006
Area:	528.101
Solvation:	-4.98246
Coulombic:	-50.811

Bond Count [?]

All:	23
Single:	17
Double:	6
Rotors:	7
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	301.38
H-Bond Donors:	3
H-Bond Acceptors:	4
XLogP:	3.17
LogP (Chemaxon):	2.96

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value