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Chemical ID: 5831901

Chemical ID:

5831901

Name [?]:

2-bromo-6-methoxy-4-(2-pyrrolidin-1-ylethylaminomethyl)phenol

SMILES [?]:

COc1cc(cc(c1O)Br)CNCCN2CCCC2

InChi [?]:

InChI=1/C14H21BrN2O2/c1-19-13-9-11(8-12(15)14(13)18)10-16-4-7-17-5-2-3-6-17/h8-9,16,18H,2-7,10H2,1H3

InChi Info:

AuxInfo=1/0/N:1,17,18,13,16,19,14,6,4,11,5,7,3,8,10,12,15,9,2/E:(2,3)(5,6)/rA:19nCOCCCCCCOBrCNCCNCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s7;s5;s11;s12;s13;s14;s15;s16;s17;s15s18;/rC:;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₄H₂₁BrN₂O₂
All Atoms:	19
Heavy Atoms:	19
Chiral Atoms:	0

ZAP Information [?]

Total:	8.38668
Area:	493.587
Solvation:	-3.95299
Coulombic:	-37.2183

Bond Count [?]

All:	20
Single:	17
Double:	3
Rotors:	6
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	329.233
H-Bond Donors:	2
H-Bond Acceptors:	4
XLogP:	2.2
LogP (Chemaxon):	1.15

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