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Chemical ID: 7042768

Chemical ID:

7042768

Name [?]:

1-dibutylamino-3-(3-methylphenoxy)-propan-2-ol

SMILES [?]:

CCCCN(CCCC)CC(COc1cccc(c1)C)O

InChi [?]:

InChI=1/C18H31NO2/c1-4-6-11-19(12-7-5-2)14-17(20)15-21-18-10-8-9-16(3)13-18/h8-10,13,17,20H,4-7,11-12,14-15H2,1-3H3

InChi Info:

AuxInfo=1/0/N:1,9,20,2,8,3,7,16,17,15,4,6,19,10,12,18,11,14,5,21,13/E:(1,2)(4,5)(6,7)(11,12)/rA:21cCCCCNCCCCCCCOCCCCCCCO/rB:s1;s2;s3;s4;s5;s6;s7;s8;s5;s10;s11;s12;s13;s14;d15;s16;d17;d14s18;s18;s11;/rC:;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₈H₃₁NO₂
All Atoms:	52
Heavy Atoms:	21
Chiral Atoms:	1

ZAP Information [?]

Total:	9.82075
Area:	568.484
Solvation:	-4.39134
Coulombic:	-30.7714

Bond Count [?]

All:	21
Single:	18
Double:	3
Rotors:	11
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	293.444
H-Bond Donors:	1
H-Bond Acceptors:	3
XLogP:	4.26
LogP (Chemaxon):	4.28

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