1-[(4-bromo-3-chlorophenyl)methylamino]pentan-3-ol

C12H17BrClNO — CID 103581804

IUPAC1-[(4-bromo-3-chlorophenyl)methylamino]pentan-3-ol
SMILESCCC(O)CCNCc1ccc(Br)c(Cl)c1
InChIInChI=1S/C12H17BrClNO/c1-2-10(16)5-6-15-8-9-3-4-11(13)12(14)7-9/h3-4,7,10,15-16H,2,5-6,8H2,1H3
InChIKeyRRNBKZNQFRZMMG-UHFFFAOYSA-N
MW306.63 g/mol
LogP3.35
Rot. Bonds6

About 1-[(4-bromo-3-chlorophenyl)methylamino]pentan-3-ol

1-[(4-bromo-3-chlorophenyl)methylamino]pentan-3-ol (PubChem CID 103581804) has the molecular formula C12H17BrClNO and a molecular weight of 306.63 g/mol. Its IUPAC name is 1-[(4-bromo-3-chlorophenyl)methylamino]pentan-3-ol.

Molecular Properties

Compound Name1-[(4-bromo-3-chlorophenyl)methylamino]pentan-3-ol
PubChem CID103581804
Molecular FormulaC12H17BrClNO
Molecular Weight306.63 g/mol
Exact Mass305.02
IUPAC Name1-[(4-bromo-3-chlorophenyl)methylamino]pentan-3-ol
SMILESCCC(O)CCNCc1ccc(Br)c(Cl)c1
InChIInChI=1S/C12H17BrClNO/c1-2-10(16)5-6-15-8-9-3-4-11(13)12(14)7-9/h3-4,7,10,15-16H,2,5-6,8H2,1H3
InChIKeyRRNBKZNQFRZMMG-UHFFFAOYSA-N
XLogP3.35
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.63
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[(4-bromo-3-chlorophenyl)methyl]propan-1-amine;fluoromethane
CID 142451886
1-[(5-bromo-2-chlorophenyl)methylamino]pentan-3-ol
CID 115732835
4-[(4-bromo-3-chlorophenyl)methylamino]butan-1-ol
CID 171065990
N-[(4-bromo-3-chlorophenyl)methyl]-2-methoxyethanamine
CID 81294847
4-[(4-bromo-3-chlorophenyl)methylamino]-3-methylbutan-1-ol
CID 103581768
2-[[(4-bromo-3-chlorophenyl)methylamino]methyl]-2-ethylbutan-1-ol
CID 106251907
(2S)-4-[(3-chloro-4-fluorophenyl)methylamino]butan-2-ol
CID 97053093
1-N-[(4-bromo-3-chlorophenyl)methyl]-2-N,2-N-dimethylpropane-1,2-diamine
CID 103581679
1-[(3-fluoro-4-methoxyphenyl)methylamino]pentan-3-ol
CID 115703077
4-[(3-bromo-4-fluorophenyl)methylamino]-1-methoxybutan-2-ol
CID 103876406
2-[(4-bromo-3-chlorophenyl)methylamino]-N,N-dimethylethanesulfonamide
CID 106335652
3-[(3-hydroxypentylamino)methyl]benzoic acid
CID 103267667

Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromo-3-chlorophenyl)methylamino]pentan-3-ol?
The IUPAC name of 1-[(4-bromo-3-chlorophenyl)methylamino]pentan-3-ol (CID 103581804) is 1-[(4-bromo-3-chlorophenyl)methylamino]pentan-3-ol.
What is the SMILES notation for 1-[(4-bromo-3-chlorophenyl)methylamino]pentan-3-ol?
The canonical SMILES for 1-[(4-bromo-3-chlorophenyl)methylamino]pentan-3-ol is CCC(O)CCNCc1ccc(Br)c(Cl)c1.
What is the InChIKey of 1-[(4-bromo-3-chlorophenyl)methylamino]pentan-3-ol?
The InChIKey is RRNBKZNQFRZMMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrClNO/c1-2-10(16)5-6-15-8-9-3-4-11(13)12(14)7-9/h3-4,7,10,15-16H,2,5-6,8H2,1H3.
What are the key properties of 1-[(4-bromo-3-chlorophenyl)methylamino]pentan-3-ol?
1-[(4-bromo-3-chlorophenyl)methylamino]pentan-3-ol has a molecular weight of 306.63 g/mol, XLogP of 3.35, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromo-3-chlorophenyl)methylamino]pentan-3-ol is sourced from PubChem (CID 103581804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).