4-amino-1-[2-(3-bromophenyl)ethyl-methylamino]butan-2-ol

C13H21BrN2O — CID 117039318

IUPAC4-amino-1-[2-(3-bromophenyl)ethyl-methylamino]butan-2-ol
SMILESCN(CCc1cccc(Br)c1)CC(O)CCN
InChIInChI=1S/C13H21BrN2O/c1-16(10-13(17)5-7-15)8-6-11-3-2-4-12(14)9-11/h2-4,9,13,17H,5-8,10,15H2,1H3
InChIKeyJJJSMIJWCWWZPW-UHFFFAOYSA-N
MW301.23 g/mol
LogP1.63
Rot. Bonds7

About 4-amino-1-[2-(3-bromophenyl)ethyl-methylamino]butan-2-ol

4-amino-1-[2-(3-bromophenyl)ethyl-methylamino]butan-2-ol (PubChem CID 117039318) has the molecular formula C13H21BrN2O and a molecular weight of 301.23 g/mol. Its IUPAC name is 4-amino-1-[2-(3-bromophenyl)ethyl-methylamino]butan-2-ol.

Molecular Properties

Compound Name4-amino-1-[2-(3-bromophenyl)ethyl-methylamino]butan-2-ol
PubChem CID117039318
Molecular FormulaC13H21BrN2O
Molecular Weight301.23 g/mol
Exact Mass300.08
IUPAC Name4-amino-1-[2-(3-bromophenyl)ethyl-methylamino]butan-2-ol
SMILESCN(CCc1cccc(Br)c1)CC(O)CCN
InChIInChI=1S/C13H21BrN2O/c1-16(10-13(17)5-7-15)8-6-11-3-2-4-12(14)9-11/h2-4,9,13,17H,5-8,10,15H2,1H3
InChIKeyJJJSMIJWCWWZPW-UHFFFAOYSA-N
XLogP1.63
TPSA49.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.23
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[2-(3-bromophenyl)ethyl]-N,2-dimethylbutane-1,4-diamine
CID 115202853
5-[2-(3-bromophenyl)ethyl-methylamino]-4-hydroxypentanoic acid
CID 115122814
4-amino-1-[2-(4-ethylphenyl)ethyl-methylamino]butan-2-ol
CID 117039279
1-(3-bromophenyl)-N'-[2-(3-bromophenyl)ethyl]-N'-methylethane-1,2-diamine
CID 174586130
4-amino-1-[methyl-[2-(1H-pyrrol-3-yl)ethyl]amino]butan-2-ol
CID 117039305
4-amino-1-[(3-fluorophenyl)methyl-methylamino]butan-2-ol
CID 117039251
3-amino-N-[2-(3-bromophenyl)ethyl]-2-hydroxy-N-methylpropanamide
CID 115180860
1-(3-bromophenyl)-3-[methyl(2-phenylethyl)amino]propan-1-ol
CID 65486726
3-amino-N-[2-(3-bromophenyl)ethyl]-N,2-dimethylpropanamide
CID 115153894
1-[(3-bromophenyl)methyl-methylamino]propan-2-ol
CID 61416066
3-[2-(3-bromophenyl)ethyl-methylamino]-3-methylbutanoic acid
CID 117042488
N'-[(3-bromophenyl)methyl]-N'-methylpropane-1,3-diamine
CID 61415516

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-[2-(3-bromophenyl)ethyl-methylamino]butan-2-ol?
The IUPAC name of 4-amino-1-[2-(3-bromophenyl)ethyl-methylamino]butan-2-ol (CID 117039318) is 4-amino-1-[2-(3-bromophenyl)ethyl-methylamino]butan-2-ol.
What is the SMILES notation for 4-amino-1-[2-(3-bromophenyl)ethyl-methylamino]butan-2-ol?
The canonical SMILES for 4-amino-1-[2-(3-bromophenyl)ethyl-methylamino]butan-2-ol is CN(CCc1cccc(Br)c1)CC(O)CCN.
What is the InChIKey of 4-amino-1-[2-(3-bromophenyl)ethyl-methylamino]butan-2-ol?
The InChIKey is JJJSMIJWCWWZPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21BrN2O/c1-16(10-13(17)5-7-15)8-6-11-3-2-4-12(14)9-11/h2-4,9,13,17H,5-8,10,15H2,1H3.
What are the key properties of 4-amino-1-[2-(3-bromophenyl)ethyl-methylamino]butan-2-ol?
4-amino-1-[2-(3-bromophenyl)ethyl-methylamino]butan-2-ol has a molecular weight of 301.23 g/mol, XLogP of 1.63, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-[2-(3-bromophenyl)ethyl-methylamino]butan-2-ol is sourced from PubChem (CID 117039318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).