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

C12H17BrN2O4 — CID 106156719

IUPAC3-[(4-bromo-2-nitrophenyl)methylamino]-4-methoxybutan-1-ol
SMILESCOCC(CCO)NCc1ccc(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C12H17BrN2O4/c1-19-8-11(4-5-16)14-7-9-2-3-10(13)6-12(9)15(17)18/h2-3,6,11,14,16H,4-5,7-8H2,1H3
InChIKeyQFAPIPMVVZOBLF-UHFFFAOYSA-N
MW333.18 g/mol
LogP1.84
Rot. Bonds8

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

3-[(4-bromo-2-nitrophenyl)methylamino]-4-methoxybutan-1-ol (PubChem CID 106156719) has the molecular formula C12H17BrN2O4 and a molecular weight of 333.18 g/mol. Its IUPAC name is 3-[(4-bromo-2-nitrophenyl)methylamino]-4-methoxybutan-1-ol.

Molecular Properties

Compound Name3-[(4-bromo-2-nitrophenyl)methylamino]-4-methoxybutan-1-ol
PubChem CID106156719
Molecular FormulaC12H17BrN2O4
Molecular Weight333.18 g/mol
Exact Mass332.04
IUPAC Name3-[(4-bromo-2-nitrophenyl)methylamino]-4-methoxybutan-1-ol
SMILESCOCC(CCO)NCc1ccc(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C12H17BrN2O4/c1-19-8-11(4-5-16)14-7-9-2-3-10(13)6-12(9)15(17)18/h2-3,6,11,14,16H,4-5,7-8H2,1H3
InChIKeyQFAPIPMVVZOBLF-UHFFFAOYSA-N
XLogP1.84
TPSA84.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.18
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

2-[(4-bromo-2-nitrophenyl)methylamino]-3-methoxypropan-1-ol
CID 106187364
3-[(4-bromo-2-nitrophenyl)methylamino]pentan-1-ol
CID 114381554
3-[(4-bromo-2-nitrophenyl)methylamino]-4-methylpentan-1-ol
CID 106348727
N-[(4-bromo-2-nitrophenyl)methyl]-4-methoxybutan-2-amine
CID 114381347
N-[(4-bromo-2-nitrophenyl)methyl]hex-5-yn-3-amine
CID 114381531
N-[(2,4-dinitrophenyl)methyl]-1-methoxybutan-2-amine
CID 66222001
4-bromo-1-(3-chloro-4-methoxybutyl)-2-nitrobenzene
CID 114382451
2-[(5-fluoro-2-nitrophenyl)methylamino]-3-methoxypropan-1-ol
CID 114156051
3-bromo-4-[[(4-hydroxy-1-methoxybutan-2-yl)amino]methyl]benzoic acid
CID 114152128
2-[2-[(4-bromo-2-nitrophenyl)methylamino]ethoxy]ethanol
CID 114381269
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

Frequently Asked Questions

What is the IUPAC name of 3-[(4-bromo-2-nitrophenyl)methylamino]-4-methoxybutan-1-ol?
The IUPAC name of 3-[(4-bromo-2-nitrophenyl)methylamino]-4-methoxybutan-1-ol (CID 106156719) is 3-[(4-bromo-2-nitrophenyl)methylamino]-4-methoxybutan-1-ol.
What is the SMILES notation for 3-[(4-bromo-2-nitrophenyl)methylamino]-4-methoxybutan-1-ol?
The canonical SMILES for 3-[(4-bromo-2-nitrophenyl)methylamino]-4-methoxybutan-1-ol is COCC(CCO)NCc1ccc(Br)cc1[N+](=O)[O-].
What is the InChIKey of 3-[(4-bromo-2-nitrophenyl)methylamino]-4-methoxybutan-1-ol?
The InChIKey is QFAPIPMVVZOBLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrN2O4/c1-19-8-11(4-5-16)14-7-9-2-3-10(13)6-12(9)15(17)18/h2-3,6,11,14,16H,4-5,7-8H2,1H3.
What are the key properties of 3-[(4-bromo-2-nitrophenyl)methylamino]-4-methoxybutan-1-ol?
3-[(4-bromo-2-nitrophenyl)methylamino]-4-methoxybutan-1-ol has a molecular weight of 333.18 g/mol, XLogP of 1.84, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-bromo-2-nitrophenyl)methylamino]-4-methoxybutan-1-ol is sourced from PubChem (CID 106156719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).