N-[(2-bromo-3-nitrophenyl)methyl]-4-methoxybutan-1-amine

C12H17BrN2O3 — CID 114048741

IUPACN-[(2-bromo-3-nitrophenyl)methyl]-4-methoxybutan-1-amine
SMILESCOCCCCNCc1cccc([N+](=O)[O-])c1Br
InChIInChI=1S/C12H17BrN2O3/c1-18-8-3-2-7-14-9-10-5-4-6-11(12(10)13)15(16)17/h4-6,14H,2-3,7-9H2,1H3
InChIKeyBSXYRBMSKHEPGL-UHFFFAOYSA-N
MW317.18 g/mol
LogP2.87
Rot. Bonds8

About N-[(2-bromo-3-nitrophenyl)methyl]-4-methoxybutan-1-amine

N-[(2-bromo-3-nitrophenyl)methyl]-4-methoxybutan-1-amine (PubChem CID 114048741) has the molecular formula C12H17BrN2O3 and a molecular weight of 317.18 g/mol. Its IUPAC name is N-[(2-bromo-3-nitrophenyl)methyl]-4-methoxybutan-1-amine.

Molecular Properties

Compound NameN-[(2-bromo-3-nitrophenyl)methyl]-4-methoxybutan-1-amine
PubChem CID114048741
Molecular FormulaC12H17BrN2O3
Molecular Weight317.18 g/mol
Exact Mass316.04
IUPAC NameN-[(2-bromo-3-nitrophenyl)methyl]-4-methoxybutan-1-amine
SMILESCOCCCCNCc1cccc([N+](=O)[O-])c1Br
InChIInChI=1S/C12H17BrN2O3/c1-18-8-3-2-7-14-9-10-5-4-6-11(12(10)13)15(16)17/h4-6,14H,2-3,7-9H2,1H3
InChIKeyBSXYRBMSKHEPGL-UHFFFAOYSA-N
XLogP2.87
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[(4-methoxybutylamino)methyl]-6-nitrobenzoic acid
CID 103244330
N-[(2-bromo-3-nitrophenyl)methyl]-3-methylsulfinylpropan-1-amine
CID 114048769
2-(2-bromo-3-nitrophenyl)-N-(2-methoxyethyl)ethanamine
CID 114048927
N-[(4-bromo-2-nitrophenyl)methyl]-4-(2-methoxyethoxy)butan-1-amine
CID 114381520
2-[2-(2-methoxyethoxy)ethoxy]-N-[(2-nitrophenyl)methyl]ethanamine
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N-[(2-nitrophenyl)methyl]nonan-1-amine
CID 60669264
2-[(2-bromo-3-nitrophenyl)methylamino]-N-ethylacetamide
CID 114048733
ethane;1-(3-methoxypropyl)-2-nitrobenzene
CID 91018205
N-(5-methoxypentyl)-2-methyl-6-nitroaniline
CID 113230154
N-[(2-bromo-3-nitrophenyl)methyl]-4-methylaniline
CID 56641657
N-[(2-methyl-3-nitrophenyl)methyl]-2-[(2-methylpropan-2-yl)oxy]ethanamine
CID 103114868
N-[(2-bromo-3-nitrophenyl)methyl]-1-(1-methylpyrrolidin-2-yl)methanamine
CID 106025353

Frequently Asked Questions

What is the IUPAC name of N-[(2-bromo-3-nitrophenyl)methyl]-4-methoxybutan-1-amine?
The IUPAC name of N-[(2-bromo-3-nitrophenyl)methyl]-4-methoxybutan-1-amine (CID 114048741) is N-[(2-bromo-3-nitrophenyl)methyl]-4-methoxybutan-1-amine.
What is the SMILES notation for N-[(2-bromo-3-nitrophenyl)methyl]-4-methoxybutan-1-amine?
The canonical SMILES for N-[(2-bromo-3-nitrophenyl)methyl]-4-methoxybutan-1-amine is COCCCCNCc1cccc([N+](=O)[O-])c1Br.
What is the InChIKey of N-[(2-bromo-3-nitrophenyl)methyl]-4-methoxybutan-1-amine?
The InChIKey is BSXYRBMSKHEPGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrN2O3/c1-18-8-3-2-7-14-9-10-5-4-6-11(12(10)13)15(16)17/h4-6,14H,2-3,7-9H2,1H3.
What are the key properties of N-[(2-bromo-3-nitrophenyl)methyl]-4-methoxybutan-1-amine?
N-[(2-bromo-3-nitrophenyl)methyl]-4-methoxybutan-1-amine has a molecular weight of 317.18 g/mol, XLogP of 2.87, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-bromo-3-nitrophenyl)methyl]-4-methoxybutan-1-amine is sourced from PubChem (CID 114048741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).