1-[(5-bromo-2-chlorophenyl)methylamino]pentan-3-ol

C12H17BrClNO — CID 115732835

IUPAC1-[(5-bromo-2-chlorophenyl)methylamino]pentan-3-ol
SMILESCCC(O)CCNCc1cc(Br)ccc1Cl
InChIInChI=1S/C12H17BrClNO/c1-2-11(16)5-6-15-8-9-7-10(13)3-4-12(9)14/h3-4,7,11,15-16H,2,5-6,8H2,1H3
InChIKeyMLBZGAFTCIDDKE-UHFFFAOYSA-N
MW306.63 g/mol
LogP3.35
Rot. Bonds6

About 1-[(5-bromo-2-chlorophenyl)methylamino]pentan-3-ol

1-[(5-bromo-2-chlorophenyl)methylamino]pentan-3-ol (PubChem CID 115732835) has the molecular formula C12H17BrClNO and a molecular weight of 306.63 g/mol. Its IUPAC name is 1-[(5-bromo-2-chlorophenyl)methylamino]pentan-3-ol.

Molecular Properties

Compound Name1-[(5-bromo-2-chlorophenyl)methylamino]pentan-3-ol
PubChem CID115732835
Molecular FormulaC12H17BrClNO
Molecular Weight306.63 g/mol
Exact Mass305.02
IUPAC Name1-[(5-bromo-2-chlorophenyl)methylamino]pentan-3-ol
SMILESCCC(O)CCNCc1cc(Br)ccc1Cl
InChIInChI=1S/C12H17BrClNO/c1-2-11(16)5-6-15-8-9-7-10(13)3-4-12(9)14/h3-4,7,11,15-16H,2,5-6,8H2,1H3
InChIKeyMLBZGAFTCIDDKE-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

1-[(4-bromo-3-chlorophenyl)methylamino]pentan-3-ol
CID 103581804
3-[(5-bromo-2-chlorophenyl)methylamino]-N-butan-2-ylpropanamide
CID 103792629
N-[(5-bromo-2-chlorophenyl)methyl]-2-propan-2-yloxyethanamine
CID 104588161
N-[(5-bromo-2-chlorophenyl)methyl]-2,2-difluoroethanamine
CID 115406997
3-chloro-4-[(3-hydroxypentylamino)methyl]benzonitrile
CID 102665127
N-[(5-bromo-2-chlorophenyl)methyl]-3-ethoxypropan-1-amine
CID 115731964
N-[(5-bromo-2-chlorophenyl)methyl]-2-methylprop-2-en-1-amine
CID 102673478
1-[(2-chloro-5-fluorophenyl)methylamino]butan-2-ol
CID 102615984
N-[(5-bromo-2-chlorophenyl)methyl]-4-methoxybutan-1-amine
CID 115732088
4-[(3-hydroxypentylamino)methyl]benzene-1,3-diol
CID 115703170
1-(5-bromo-2-chlorophenyl)-N-methylmethanamine;hydrochloride
CID 155822080
N-[(5-bromo-2-chlorophenyl)methyl]-2-methylsulfanylpropan-1-amine
CID 115757558

Frequently Asked Questions

What is the IUPAC name of 1-[(5-bromo-2-chlorophenyl)methylamino]pentan-3-ol?
The IUPAC name of 1-[(5-bromo-2-chlorophenyl)methylamino]pentan-3-ol (CID 115732835) is 1-[(5-bromo-2-chlorophenyl)methylamino]pentan-3-ol.
What is the SMILES notation for 1-[(5-bromo-2-chlorophenyl)methylamino]pentan-3-ol?
The canonical SMILES for 1-[(5-bromo-2-chlorophenyl)methylamino]pentan-3-ol is CCC(O)CCNCc1cc(Br)ccc1Cl.
What is the InChIKey of 1-[(5-bromo-2-chlorophenyl)methylamino]pentan-3-ol?
The InChIKey is MLBZGAFTCIDDKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrClNO/c1-2-11(16)5-6-15-8-9-7-10(13)3-4-12(9)14/h3-4,7,11,15-16H,2,5-6,8H2,1H3.
What are the key properties of 1-[(5-bromo-2-chlorophenyl)methylamino]pentan-3-ol?
1-[(5-bromo-2-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-[(5-bromo-2-chlorophenyl)methylamino]pentan-3-ol is sourced from PubChem (CID 115732835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).