ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 4726026

Chemical ID:

4726026

Name [?]:

1-(4-chlorophenoxy)-2-methyl-3-(2-morpholinoethylamino)propan-2-ol

SMILES [?]:

CC(CNCCN1CCOCC1)(COc2ccc(cc2)Cl)O

InChi [?]:

InChI=1/C16H25ClN2O3/c1-16(20,13-22-15-4-2-14(17)3-5-15)12-18-6-7-19-8-10-21-11-9-19/h2-5,18,20H,6-13H2,1H3

InChi Info:

AuxInfo=1/0/N:1,17,19,16,20,5,6,8,12,9,11,3,13,18,15,2,21,4,7,22,10,14/E:(2,3)(4,5)(8,9)(10,11)/rA:22cCCCNCCNCCOCCCOCCCCCCClO/rB:s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s7s11;s2;s13;s14;s15;d16;s17;d18;d15s19;s18;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₆H₂₅ClN₂O₃
All Atoms:	22
Heavy Atoms:	22
Chiral Atoms:	1

ZAP Information [?]

Total:	7.92123
Area:	558.755
Solvation:	-6.04764
Coulombic:	-45.8032

Bond Count [?]

All:	23
Single:	20
Double:	3
Rotors:	8
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	328.834
H-Bond Donors:	2
H-Bond Acceptors:	5
XLogP:	1.37
LogP (Chemaxon):	1.27

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