3-[(4-bromo-2-nitrophenyl)methylamino]pentan-1-ol

C12H17BrN2O3 — CID 114381554

IUPAC3-[(4-bromo-2-nitrophenyl)methylamino]pentan-1-ol
SMILESCCC(CCO)NCc1ccc(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C12H17BrN2O3/c1-2-11(5-6-16)14-8-9-3-4-10(13)7-12(9)15(17)18/h3-4,7,11,14,16H,2,5-6,8H2,1H3
InChIKeyUQATVKBRGANHDA-UHFFFAOYSA-N
MW317.18 g/mol
LogP2.61
Rot. Bonds7

About 3-[(4-bromo-2-nitrophenyl)methylamino]pentan-1-ol

3-[(4-bromo-2-nitrophenyl)methylamino]pentan-1-ol (PubChem CID 114381554) has the molecular formula C12H17BrN2O3 and a molecular weight of 317.18 g/mol. Its IUPAC name is 3-[(4-bromo-2-nitrophenyl)methylamino]pentan-1-ol.

Molecular Properties

Compound Name3-[(4-bromo-2-nitrophenyl)methylamino]pentan-1-ol
PubChem CID114381554
Molecular FormulaC12H17BrN2O3
Molecular Weight317.18 g/mol
Exact Mass316.04
IUPAC Name3-[(4-bromo-2-nitrophenyl)methylamino]pentan-1-ol
SMILESCCC(CCO)NCc1ccc(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C12H17BrN2O3/c1-2-11(5-6-16)14-8-9-3-4-10(13)7-12(9)15(17)18/h3-4,7,11,14,16H,2,5-6,8H2,1H3
InChIKeyUQATVKBRGANHDA-UHFFFAOYSA-N
XLogP2.61
TPSA75.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.18
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[(4-bromo-2-nitrophenyl)methylamino]-4-methoxybutan-1-ol
CID 106156719
3-[(4-bromo-2-nitrophenyl)methylamino]-4-methylpentan-1-ol
CID 106348727
N-[(4-bromo-2-nitrophenyl)methyl]hex-5-yn-3-amine
CID 114381531
2-[(4-bromo-2-nitrophenyl)methylamino]-3-methoxypropan-1-ol
CID 106187364
3-[(5-bromo-2-fluorophenyl)methylamino]pentan-1-ol
CID 111449155
N-[(4-bromo-2-nitrophenyl)methyl]-4-methylpent-1-yn-3-amine
CID 114202039
2-N-[(4-bromo-2-nitrophenyl)methyl]-1-N,1-N,4-trimethylpentane-1,2-diamine
CID 114381198
(1R)-N-[(4-bromo-2-nitrophenyl)methyl]-1-(2-bromophenyl)ethanamine
CID 104916357
2-[(4-bromo-2-nitrophenyl)methylamino]-2-phenylethanol
CID 114381299
N-[(4-bromo-2-nitrophenyl)methyl]-4-methoxybutan-2-amine
CID 114381347
(2R)-2-[(4-bromo-2-nitrophenyl)methylamino]-2-phenylethanol
CID 107862644
1-[(4-bromo-2-nitrophenyl)methylamino]pentan-2-ol
CID 114381555

Frequently Asked Questions

What is the IUPAC name of 3-[(4-bromo-2-nitrophenyl)methylamino]pentan-1-ol?
The IUPAC name of 3-[(4-bromo-2-nitrophenyl)methylamino]pentan-1-ol (CID 114381554) is 3-[(4-bromo-2-nitrophenyl)methylamino]pentan-1-ol.
What is the SMILES notation for 3-[(4-bromo-2-nitrophenyl)methylamino]pentan-1-ol?
The canonical SMILES for 3-[(4-bromo-2-nitrophenyl)methylamino]pentan-1-ol is CCC(CCO)NCc1ccc(Br)cc1[N+](=O)[O-].
What is the InChIKey of 3-[(4-bromo-2-nitrophenyl)methylamino]pentan-1-ol?
The InChIKey is UQATVKBRGANHDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrN2O3/c1-2-11(5-6-16)14-8-9-3-4-10(13)7-12(9)15(17)18/h3-4,7,11,14,16H,2,5-6,8H2,1H3.
What are the key properties of 3-[(4-bromo-2-nitrophenyl)methylamino]pentan-1-ol?
3-[(4-bromo-2-nitrophenyl)methylamino]pentan-1-ol has a molecular weight of 317.18 g/mol, XLogP of 2.61, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-bromo-2-nitrophenyl)methylamino]pentan-1-ol is sourced from PubChem (CID 114381554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).