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Chemical ID: 4951645

Chemical ID:

4951645

Name [?]:

1-(4-bromophenyl)-2-dipentylamino-ethanol

SMILES [?]:

CCCCCN(CCCCC)CC(c1ccc(cc1)Br)O

InChi [?]:

InChI=1/C18H30BrNO/c1-3-5-7-13-20(14-8-6-4-2)15-18(21)16-9-11-17(19)12-10-16/h9-12,18,21H,3-8,13-15H2,1-2H3

InChi Info:

AuxInfo=1/0/N:1,11,2,10,3,9,4,8,15,19,16,18,5,7,12,14,17,13,20,6,21/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/rA:21cCCCCCNCCCCCCCCCCCCCBrO/rB:s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s6;s12;s13;s14;d15;s16;d17;d14s18;s17;s13;/rC:;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₈H₃₀BrNO
All Atoms:	21
Heavy Atoms:	21
Chiral Atoms:	1

ZAP Information [?]

Total:	12.3299
Area:	580.589
Solvation:	-2.18479
Coulombic:	-25.7316

Bond Count [?]

All:	21
Single:	18
Double:	3
Rotors:	11
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	356.341
H-Bond Donors:	1
H-Bond Acceptors:	2
XLogP:	5.8
LogP (Chemaxon):	5.56

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