2-[[3-amino-3-(3-bromophenyl)propyl]-pentan-3-ylamino]ethanol

C16H27BrN2O — CID 62619127

IUPAC2-[[3-amino-3-(3-bromophenyl)propyl]-pentan-3-ylamino]ethanol
SMILESCCC(CC)N(CCO)CCC(N)c1cccc(Br)c1
InChIInChI=1S/C16H27BrN2O/c1-3-15(4-2)19(10-11-20)9-8-16(18)13-6-5-7-14(17)12-13/h5-7,12,15-16,20H,3-4,8-11,18H2,1-2H3
InChIKeyOKQVOHNMBYAJMY-UHFFFAOYSA-N
MW343.31 g/mol
LogP3.32
Rot. Bonds9

About 2-[[3-amino-3-(3-bromophenyl)propyl]-pentan-3-ylamino]ethanol

2-[[3-amino-3-(3-bromophenyl)propyl]-pentan-3-ylamino]ethanol (PubChem CID 62619127) has the molecular formula C16H27BrN2O and a molecular weight of 343.31 g/mol. Its IUPAC name is 2-[[3-amino-3-(3-bromophenyl)propyl]-pentan-3-ylamino]ethanol.

Molecular Properties

Compound Name2-[[3-amino-3-(3-bromophenyl)propyl]-pentan-3-ylamino]ethanol
PubChem CID62619127
Molecular FormulaC16H27BrN2O
Molecular Weight343.31 g/mol
Exact Mass342.13
IUPAC Name2-[[3-amino-3-(3-bromophenyl)propyl]-pentan-3-ylamino]ethanol
SMILESCCC(CC)N(CCO)CCC(N)c1cccc(Br)c1
InChIInChI=1S/C16H27BrN2O/c1-3-15(4-2)19(10-11-20)9-8-16(18)13-6-5-7-14(17)12-13/h5-7,12,15-16,20H,3-4,8-11,18H2,1-2H3
InChIKeyOKQVOHNMBYAJMY-UHFFFAOYSA-N
XLogP3.32
TPSA49.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.31
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[[3-amino-3-(3-bromophenyl)propyl]-propan-2-ylamino]propan-1-ol
CID 55099043
1-(3-bromophenyl)-3-[2-methylpropyl(pentan-3-yl)amino]propan-1-ol
CID 79490998
1-(3-bromophenyl)hexan-1-amine
CID 62602572
1-(3-bromophenyl)-N'-ethyl-N'-(2-methylpropyl)propane-1,3-diamine
CID 62618210
1-(3-bromophenyl)-N'-methyl-N'-(4-methylpentan-2-yl)propane-1,3-diamine
CID 55099568
1-(3-bromophenyl)heptan-1-amine
CID 62602381
1-(3-bromophenyl)tridecan-1-amine
CID 63412351
1-(3-bromophenyl)-N'-[3-(dimethylamino)propyl]-N'-ethylpropane-1,3-diamine
CID 102997098
1-(3-bromophenyl)-1-N-methyl-1-N-pentan-3-ylpropane-1,2-diamine
CID 55019434
2-[[2-amino-1-(3-bromophenyl)ethyl]-butylamino]ethanol
CID 55019534
1-(3-bromophenyl)-N'-ethyl-N'-(3-methylphenyl)propane-1,3-diamine
CID 63493466
1-(3-bromophenyl)-N'-methyl-N'-(2-phenylethyl)propane-1,3-diamine
CID 65487295

Frequently Asked Questions

What is the IUPAC name of 2-[[3-amino-3-(3-bromophenyl)propyl]-pentan-3-ylamino]ethanol?
The IUPAC name of 2-[[3-amino-3-(3-bromophenyl)propyl]-pentan-3-ylamino]ethanol (CID 62619127) is 2-[[3-amino-3-(3-bromophenyl)propyl]-pentan-3-ylamino]ethanol.
What is the SMILES notation for 2-[[3-amino-3-(3-bromophenyl)propyl]-pentan-3-ylamino]ethanol?
The canonical SMILES for 2-[[3-amino-3-(3-bromophenyl)propyl]-pentan-3-ylamino]ethanol is CCC(CC)N(CCO)CCC(N)c1cccc(Br)c1.
What is the InChIKey of 2-[[3-amino-3-(3-bromophenyl)propyl]-pentan-3-ylamino]ethanol?
The InChIKey is OKQVOHNMBYAJMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27BrN2O/c1-3-15(4-2)19(10-11-20)9-8-16(18)13-6-5-7-14(17)12-13/h5-7,12,15-16,20H,3-4,8-11,18H2,1-2H3.
What are the key properties of 2-[[3-amino-3-(3-bromophenyl)propyl]-pentan-3-ylamino]ethanol?
2-[[3-amino-3-(3-bromophenyl)propyl]-pentan-3-ylamino]ethanol has a molecular weight of 343.31 g/mol, XLogP of 3.32, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-amino-3-(3-bromophenyl)propyl]-pentan-3-ylamino]ethanol is sourced from PubChem (CID 62619127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).