4-[(3-bromo-5-nitrophenyl)methylamino]butan-2-ol

C11H15BrN2O3 — CID 103350848

IUPAC4-[(3-bromo-5-nitrophenyl)methylamino]butan-2-ol
SMILESCC(O)CCNCc1cc(Br)cc([N+](=O)[O-])c1
InChIInChI=1S/C11H15BrN2O3/c1-8(15)2-3-13-7-9-4-10(12)6-11(5-9)14(16)17/h4-6,8,13,15H,2-3,7H2,1H3
InChIKeyCXTCUUMUHXVZAS-UHFFFAOYSA-N
MW303.16 g/mol
LogP2.22
Rot. Bonds6

About 4-[(3-bromo-5-nitrophenyl)methylamino]butan-2-ol

4-[(3-bromo-5-nitrophenyl)methylamino]butan-2-ol (PubChem CID 103350848) has the molecular formula C11H15BrN2O3 and a molecular weight of 303.16 g/mol. Its IUPAC name is 4-[(3-bromo-5-nitrophenyl)methylamino]butan-2-ol.

Molecular Properties

Compound Name4-[(3-bromo-5-nitrophenyl)methylamino]butan-2-ol
PubChem CID103350848
Molecular FormulaC11H15BrN2O3
Molecular Weight303.16 g/mol
Exact Mass302.03
IUPAC Name4-[(3-bromo-5-nitrophenyl)methylamino]butan-2-ol
SMILESCC(O)CCNCc1cc(Br)cc([N+](=O)[O-])c1
InChIInChI=1S/C11H15BrN2O3/c1-8(15)2-3-13-7-9-4-10(12)6-11(5-9)14(16)17/h4-6,8,13,15H,2-3,7H2,1H3
InChIKeyCXTCUUMUHXVZAS-UHFFFAOYSA-N
XLogP2.22
TPSA75.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.16
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-[(3-bromo-5-nitrophenyl)methylamino]butan-2-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(3-bromo-5-nitrophenyl)methyl]-4-methylpentan-2-amine
CID 103350563
2-[[(3-bromo-5-nitrophenyl)methylamino]methyl]-2-ethylbutan-1-ol
CID 106256357
N-[(3-bromo-5-nitrophenyl)methyl]-3-propoxypropan-1-amine
CID 103351003
N-[(3-bromo-5-nitrophenyl)methyl]-2-(4-methylcyclohexyl)ethanamine
CID 103350828
N-[(3-bromo-5-nitrophenyl)methyl]-1-(4-ethylcyclohexyl)methanamine
CID 103350614
N-[(3-bromo-5-nitrophenyl)methyl]-2-piperidin-1-ylethanamine
CID 103350701
N-[(3-bromo-5-nitrophenyl)methyl]-1-pyridin-4-ylmethanamine
CID 103350535
N-[(3-bromo-5-nitrophenyl)methyl]-1-(4-fluorophenyl)methanamine
CID 103350496
3-[(3-bromo-5-nitrophenyl)methylamino]-2,2-difluoropropan-1-ol
CID 106176640
N-[(3-bromo-5-nitrophenyl)methyl]-1-(2-methylcyclopropyl)methanamine
CID 103351054
N-[(3-bromo-5-nitrophenyl)methyl]-2-(2,2,2-trifluoroethoxy)ethanamine
CID 103350810
2-[(3-bromo-5-nitrophenyl)methylamino]-1-pyrrolidin-1-ylethanone
CID 103351027

Frequently Asked Questions

What is the IUPAC name of 4-[(3-bromo-5-nitrophenyl)methylamino]butan-2-ol?
The IUPAC name of 4-[(3-bromo-5-nitrophenyl)methylamino]butan-2-ol (CID 103350848) is 4-[(3-bromo-5-nitrophenyl)methylamino]butan-2-ol.
What is the SMILES notation for 4-[(3-bromo-5-nitrophenyl)methylamino]butan-2-ol?
The canonical SMILES for 4-[(3-bromo-5-nitrophenyl)methylamino]butan-2-ol is CC(O)CCNCc1cc(Br)cc([N+](=O)[O-])c1.
What is the InChIKey of 4-[(3-bromo-5-nitrophenyl)methylamino]butan-2-ol?
The InChIKey is CXTCUUMUHXVZAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15BrN2O3/c1-8(15)2-3-13-7-9-4-10(12)6-11(5-9)14(16)17/h4-6,8,13,15H,2-3,7H2,1H3.
What are the key properties of 4-[(3-bromo-5-nitrophenyl)methylamino]butan-2-ol?
4-[(3-bromo-5-nitrophenyl)methylamino]butan-2-ol has a molecular weight of 303.16 g/mol, XLogP of 2.22, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-bromo-5-nitrophenyl)methylamino]butan-2-ol is sourced from PubChem (CID 103350848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).