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

C11H15BrN2O4 — CID 106187364

IUPAC2-[(4-bromo-2-nitrophenyl)methylamino]-3-methoxypropan-1-ol
SMILESCOCC(CO)NCc1ccc(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C11H15BrN2O4/c1-18-7-10(6-15)13-5-8-2-3-9(12)4-11(8)14(16)17/h2-4,10,13,15H,5-7H2,1H3
InChIKeyJYIRDJCBABEWAK-UHFFFAOYSA-N
MW319.16 g/mol
LogP1.45
Rot. Bonds7

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

2-[(4-bromo-2-nitrophenyl)methylamino]-3-methoxypropan-1-ol (PubChem CID 106187364) has the molecular formula C11H15BrN2O4 and a molecular weight of 319.16 g/mol. Its IUPAC name is 2-[(4-bromo-2-nitrophenyl)methylamino]-3-methoxypropan-1-ol.

Molecular Properties

Compound Name2-[(4-bromo-2-nitrophenyl)methylamino]-3-methoxypropan-1-ol
PubChem CID106187364
Molecular FormulaC11H15BrN2O4
Molecular Weight319.16 g/mol
Exact Mass318.02
IUPAC Name2-[(4-bromo-2-nitrophenyl)methylamino]-3-methoxypropan-1-ol
SMILESCOCC(CO)NCc1ccc(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C11H15BrN2O4/c1-18-7-10(6-15)13-5-8-2-3-9(12)4-11(8)14(16)17/h2-4,10,13,15H,5-7H2,1H3
InChIKeyJYIRDJCBABEWAK-UHFFFAOYSA-N
XLogP1.45
TPSA84.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.16
LogP ≤ 51.45
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

3-[(4-bromo-2-nitrophenyl)methylamino]-4-methoxybutan-1-ol
CID 106156719
N-[(4-bromo-2-nitrophenyl)methyl]-4-methoxybutan-2-amine
CID 114381347
3-[(4-bromo-2-nitrophenyl)methylamino]pentan-1-ol
CID 114381554
2-[(5-fluoro-2-nitrophenyl)methylamino]-3-methoxypropan-1-ol
CID 114156051
N-[(4-bromo-2-nitrophenyl)methyl]hex-5-yn-3-amine
CID 114381531
3-[(4-bromo-2-nitrophenyl)methylamino]-4-methylpentan-1-ol
CID 106348727
N-[(2,4-dinitrophenyl)methyl]-1-methoxybutan-2-amine
CID 66222001
(2R)-2-[(4-bromo-2-nitrophenyl)methylamino]-2-phenylethanol
CID 107862644
2-[(4-bromo-2-nitrophenyl)methylamino]-2-phenylethanol
CID 114381299
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 2-[(4-bromo-2-nitrophenyl)methylamino]-3-methoxypropan-1-ol?
The IUPAC name of 2-[(4-bromo-2-nitrophenyl)methylamino]-3-methoxypropan-1-ol (CID 106187364) is 2-[(4-bromo-2-nitrophenyl)methylamino]-3-methoxypropan-1-ol.
What is the SMILES notation for 2-[(4-bromo-2-nitrophenyl)methylamino]-3-methoxypropan-1-ol?
The canonical SMILES for 2-[(4-bromo-2-nitrophenyl)methylamino]-3-methoxypropan-1-ol is COCC(CO)NCc1ccc(Br)cc1[N+](=O)[O-].
What is the InChIKey of 2-[(4-bromo-2-nitrophenyl)methylamino]-3-methoxypropan-1-ol?
The InChIKey is JYIRDJCBABEWAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15BrN2O4/c1-18-7-10(6-15)13-5-8-2-3-9(12)4-11(8)14(16)17/h2-4,10,13,15H,5-7H2,1H3.
What are the key properties of 2-[(4-bromo-2-nitrophenyl)methylamino]-3-methoxypropan-1-ol?
2-[(4-bromo-2-nitrophenyl)methylamino]-3-methoxypropan-1-ol has a molecular weight of 319.16 g/mol, XLogP of 1.45, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromo-2-nitrophenyl)methylamino]-3-methoxypropan-1-ol is sourced from PubChem (CID 106187364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).