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Chemical ID: 4064736

Chemical ID:

4064736

Name [?]:

1-benzyloxy-3-(methyl-phenyl-amino)-propan-2-ol

SMILES [?]:

CN(CC(COCc1ccccc1)O)c2ccccc2

InChi [?]:

InChI=1/C17H21NO2/c1-18(16-10-6-3-7-11-16)12-17(19)14-20-13-15-8-4-2-5-9-15/h2-11,17,19H,12-14H2,1H3

InChi Info:

AuxInfo=1/0/N:1,11,18,10,12,17,19,9,13,16,20,3,7,5,8,15,4,2,14,6/E:(4,5)(6,7)(8,9)(10,11)/rA:20cCNCCCOCCCCCCCOCCCCCC/rB:s1;s2;s3;s4;s5;s6;s7;s8;d9;s10;d11;d8s12;s4;s2;s15;d16;s17;d18;d15s19;/rC:;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₇H₂₁NO₂
All Atoms:	20
Heavy Atoms:	20
Chiral Atoms:	2

ZAP Information [?]

Total:	7.1686
Area:	494.846
Solvation:	-5.20254
Coulombic:	-32.6395

Bond Count [?]

All:	21
Single:	15
Double:	6
Rotors:	7
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	271.354
H-Bond Donors:	1
H-Bond Acceptors:	3
XLogP:	3.08
LogP (Chemaxon):	3.55

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value