N-[(4-bromo-2-nitrophenyl)methyl]-4-methoxybutan-2-amine

C12H17BrN2O3 — CID 114381347

IUPACN-[(4-bromo-2-nitrophenyl)methyl]-4-methoxybutan-2-amine
SMILESCOCCC(C)NCc1ccc(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C12H17BrN2O3/c1-9(5-6-18-2)14-8-10-3-4-11(13)7-12(10)15(16)17/h3-4,7,9,14H,5-6,8H2,1-2H3
InChIKeyWRJZBCYZQJXQGQ-UHFFFAOYSA-N
MW317.18 g/mol
LogP2.87
Rot. Bonds7

About N-[(4-bromo-2-nitrophenyl)methyl]-4-methoxybutan-2-amine

N-[(4-bromo-2-nitrophenyl)methyl]-4-methoxybutan-2-amine (PubChem CID 114381347) has the molecular formula C12H17BrN2O3 and a molecular weight of 317.18 g/mol. Its IUPAC name is N-[(4-bromo-2-nitrophenyl)methyl]-4-methoxybutan-2-amine.

Molecular Properties

Compound NameN-[(4-bromo-2-nitrophenyl)methyl]-4-methoxybutan-2-amine
PubChem CID114381347
Molecular FormulaC12H17BrN2O3
Molecular Weight317.18 g/mol
Exact Mass316.04
IUPAC NameN-[(4-bromo-2-nitrophenyl)methyl]-4-methoxybutan-2-amine
SMILESCOCCC(C)NCc1ccc(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C12H17BrN2O3/c1-9(5-6-18-2)14-8-10-3-4-11(13)7-12(10)15(16)17/h3-4,7,9,14H,5-6,8H2,1-2H3
InChIKeyWRJZBCYZQJXQGQ-UHFFFAOYSA-N
XLogP2.87
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.18
LogP ≤ 52.87
H-Bond Donors ≤ 51
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
2-[(4-bromo-2-nitrophenyl)methylamino]-3-methoxypropan-1-ol
CID 106187364
3-[(4-bromo-2-nitrophenyl)methylamino]-4-methylpentan-1-ol
CID 106348727
(1R)-N-[(4-bromo-2-nitrophenyl)methyl]-1-(2-bromophenyl)ethanamine
CID 104916357
N-[(4-bromo-2-nitrophenyl)methyl]-1-(furan-2-yl)propan-2-amine
CID 114381134
N-[(4-bromo-2-nitrophenyl)methyl]-1-phenylethanamine
CID 114380935
(1S)-N-[(4-bromo-2-nitrophenyl)methyl]-1-phenylethanamine
CID 104916334
(1S)-N-[(4-bromo-2-nitrophenyl)methyl]-1-(2-methylphenyl)ethanamine
CID 104916353
N-[(4-bromo-2-nitrophenyl)methyl]-4-methylpent-1-yn-3-amine
CID 114202039
N-[(4-bromo-2-nitrophenyl)methyl]-2-methylpropan-1-amine
CID 114380940
4-bromo-1-(3-chloro-4-methoxybutyl)-2-nitrobenzene
CID 114382451
(1R)-N-[(4-bromo-2-nitrophenyl)methyl]-1-cyclopentylethanamine
CID 104916362

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-2-nitrophenyl)methyl]-4-methoxybutan-2-amine?
The IUPAC name of N-[(4-bromo-2-nitrophenyl)methyl]-4-methoxybutan-2-amine (CID 114381347) is N-[(4-bromo-2-nitrophenyl)methyl]-4-methoxybutan-2-amine.
What is the SMILES notation for N-[(4-bromo-2-nitrophenyl)methyl]-4-methoxybutan-2-amine?
The canonical SMILES for N-[(4-bromo-2-nitrophenyl)methyl]-4-methoxybutan-2-amine is COCCC(C)NCc1ccc(Br)cc1[N+](=O)[O-].
What is the InChIKey of N-[(4-bromo-2-nitrophenyl)methyl]-4-methoxybutan-2-amine?
The InChIKey is WRJZBCYZQJXQGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrN2O3/c1-9(5-6-18-2)14-8-10-3-4-11(13)7-12(10)15(16)17/h3-4,7,9,14H,5-6,8H2,1-2H3.
What are the key properties of N-[(4-bromo-2-nitrophenyl)methyl]-4-methoxybutan-2-amine?
N-[(4-bromo-2-nitrophenyl)methyl]-4-methoxybutan-2-amine has a molecular weight of 317.18 g/mol, XLogP of 2.87, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromo-2-nitrophenyl)methyl]-4-methoxybutan-2-amine is sourced from PubChem (CID 114381347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).