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

C13H19BrN2O3 — CID 106348727

IUPAC3-[(4-bromo-2-nitrophenyl)methylamino]-4-methylpentan-1-ol
SMILESCC(C)C(CCO)NCc1ccc(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C13H19BrN2O3/c1-9(2)12(5-6-17)15-8-10-3-4-11(14)7-13(10)16(18)19/h3-4,7,9,12,15,17H,5-6,8H2,1-2H3
InChIKeyQJWRPRUGLMUVAK-UHFFFAOYSA-N
MW331.21 g/mol
LogP2.85
Rot. Bonds7

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

3-[(4-bromo-2-nitrophenyl)methylamino]-4-methylpentan-1-ol (PubChem CID 106348727) has the molecular formula C13H19BrN2O3 and a molecular weight of 331.21 g/mol. Its IUPAC name is 3-[(4-bromo-2-nitrophenyl)methylamino]-4-methylpentan-1-ol.

Molecular Properties

Compound Name3-[(4-bromo-2-nitrophenyl)methylamino]-4-methylpentan-1-ol
PubChem CID106348727
Molecular FormulaC13H19BrN2O3
Molecular Weight331.21 g/mol
Exact Mass330.06
IUPAC Name3-[(4-bromo-2-nitrophenyl)methylamino]-4-methylpentan-1-ol
SMILESCC(C)C(CCO)NCc1ccc(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C13H19BrN2O3/c1-9(2)12(5-6-17)15-8-10-3-4-11(14)7-13(10)16(18)19/h3-4,7,9,12,15,17H,5-6,8H2,1-2H3
InChIKeyQJWRPRUGLMUVAK-UHFFFAOYSA-N
XLogP2.85
TPSA75.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.21
LogP ≤ 52.85
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]pentan-1-ol
CID 114381554
3-[(4-bromo-2-nitrophenyl)methylamino]-4-methoxybutan-1-ol
CID 106156719
N-[(4-bromo-2-nitrophenyl)methyl]-4-methylpent-1-yn-3-amine
CID 114202039
3-[(5-fluoro-2-nitrophenyl)methylamino]-4-methylpentan-1-ol
CID 104892104
N-[(4-bromo-2-nitrophenyl)methyl]-4-methoxybutan-2-amine
CID 114381347
2-[(4-bromo-2-nitrophenyl)methylamino]-N-propan-2-ylpropanamide
CID 114381496
(1S)-N-[(4-bromo-2-nitrophenyl)methyl]-1-phenylethanamine
CID 104916334
N-[(4-bromo-2-nitrophenyl)methyl]-1-phenylethanamine
CID 114380935
2-[(4-bromo-2-nitrophenyl)methylamino]-3-methoxypropan-1-ol
CID 106187364
N-[(4-bromo-2-nitrophenyl)methyl]-2-methylpropan-1-amine
CID 114380940
(2S)-2-[(4-chloro-2-nitrophenyl)methylamino]-3-methylbutan-1-ol
CID 79249241
(2R)-2-[(4-bromo-2-nitrophenyl)methylamino]-2-phenylethanol
CID 107862644

Frequently Asked Questions

What is the IUPAC name of 3-[(4-bromo-2-nitrophenyl)methylamino]-4-methylpentan-1-ol?
The IUPAC name of 3-[(4-bromo-2-nitrophenyl)methylamino]-4-methylpentan-1-ol (CID 106348727) is 3-[(4-bromo-2-nitrophenyl)methylamino]-4-methylpentan-1-ol.
What is the SMILES notation for 3-[(4-bromo-2-nitrophenyl)methylamino]-4-methylpentan-1-ol?
The canonical SMILES for 3-[(4-bromo-2-nitrophenyl)methylamino]-4-methylpentan-1-ol is CC(C)C(CCO)NCc1ccc(Br)cc1[N+](=O)[O-].
What is the InChIKey of 3-[(4-bromo-2-nitrophenyl)methylamino]-4-methylpentan-1-ol?
The InChIKey is QJWRPRUGLMUVAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrN2O3/c1-9(2)12(5-6-17)15-8-10-3-4-11(14)7-13(10)16(18)19/h3-4,7,9,12,15,17H,5-6,8H2,1-2H3.
What are the key properties of 3-[(4-bromo-2-nitrophenyl)methylamino]-4-methylpentan-1-ol?
3-[(4-bromo-2-nitrophenyl)methylamino]-4-methylpentan-1-ol has a molecular weight of 331.21 g/mol, XLogP of 2.85, 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]-4-methylpentan-1-ol is sourced from PubChem (CID 106348727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).