N-[(2-bromo-3-nitrophenyl)methyl]-2-cyclopropylpropan-2-amine

C13H17BrN2O2 — CID 114110903

IUPACN-[(2-bromo-3-nitrophenyl)methyl]-2-cyclopropylpropan-2-amine
SMILESCC(C)(NCc1cccc([N+](=O)[O-])c1Br)C1CC1
InChIInChI=1S/C13H17BrN2O2/c1-13(2,10-6-7-10)15-8-9-4-3-5-11(12(9)14)16(17)18/h3-5,10,15H,6-8H2,1-2H3
InChIKeyFYABGSOTSGWKQA-UHFFFAOYSA-N
MW313.19 g/mol
LogP3.64
Rot. Bonds5

About N-[(2-bromo-3-nitrophenyl)methyl]-2-cyclopropylpropan-2-amine

N-[(2-bromo-3-nitrophenyl)methyl]-2-cyclopropylpropan-2-amine (PubChem CID 114110903) has the molecular formula C13H17BrN2O2 and a molecular weight of 313.19 g/mol. Its IUPAC name is N-[(2-bromo-3-nitrophenyl)methyl]-2-cyclopropylpropan-2-amine.

Molecular Properties

Compound NameN-[(2-bromo-3-nitrophenyl)methyl]-2-cyclopropylpropan-2-amine
PubChem CID114110903
Molecular FormulaC13H17BrN2O2
Molecular Weight313.19 g/mol
Exact Mass312.05
IUPAC NameN-[(2-bromo-3-nitrophenyl)methyl]-2-cyclopropylpropan-2-amine
SMILESCC(C)(NCc1cccc([N+](=O)[O-])c1Br)C1CC1
InChIInChI=1S/C13H17BrN2O2/c1-13(2,10-6-7-10)15-8-9-4-3-5-11(12(9)14)16(17)18/h3-5,10,15H,6-8H2,1-2H3
InChIKeyFYABGSOTSGWKQA-UHFFFAOYSA-N
XLogP3.64
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.19
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-[(2-bromo-3-nitrophenyl)methylamino]-2,3-dimethylbutan-2-ol
CID 106189932
2-cyclopropyl-N-[(5-fluoro-2-nitrophenyl)methyl]propan-2-amine
CID 113357136
N-[(2-bromo-3-nitrophenyl)methyl]-3-methylcyclopentan-1-amine
CID 114048779
N-[(2-bromo-3-nitrophenyl)methyl]-4-methylaniline
CID 56641657
N-[(2-bromo-3-nitrophenyl)methyl]-1-(1-methylpyrrolidin-2-yl)methanamine
CID 106025353
N-[(2-bromo-3-nitrophenyl)methyl]-3-methylsulfinylpropan-1-amine
CID 114048769
2-cyclopropyl-N-[(2,3-difluorophenyl)methyl]propan-2-amine
CID 103700276
1-(2-bromo-3-nitrophenyl)-N-(2,2,2-trifluoroethoxy)methanamine
CID 114048755
1-[(2-bromo-3-nitrophenyl)methyl]-2,5-dimethylpiperidine
CID 114048666
2-bromo-1-[(2-bromocyclohexyl)methyl]-3-nitrobenzene
CID 114048915
2-bromo-1-[(4-methylcyclohexyl)oxymethyl]-3-nitrobenzene
CID 114048711
N-[(2-bromo-3-nitrophenyl)methyl]-4-methoxybutan-1-amine
CID 114048741

Frequently Asked Questions

What is the IUPAC name of N-[(2-bromo-3-nitrophenyl)methyl]-2-cyclopropylpropan-2-amine?
The IUPAC name of N-[(2-bromo-3-nitrophenyl)methyl]-2-cyclopropylpropan-2-amine (CID 114110903) is N-[(2-bromo-3-nitrophenyl)methyl]-2-cyclopropylpropan-2-amine.
What is the SMILES notation for N-[(2-bromo-3-nitrophenyl)methyl]-2-cyclopropylpropan-2-amine?
The canonical SMILES for N-[(2-bromo-3-nitrophenyl)methyl]-2-cyclopropylpropan-2-amine is CC(C)(NCc1cccc([N+](=O)[O-])c1Br)C1CC1.
What is the InChIKey of N-[(2-bromo-3-nitrophenyl)methyl]-2-cyclopropylpropan-2-amine?
The InChIKey is FYABGSOTSGWKQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2O2/c1-13(2,10-6-7-10)15-8-9-4-3-5-11(12(9)14)16(17)18/h3-5,10,15H,6-8H2,1-2H3.
What are the key properties of N-[(2-bromo-3-nitrophenyl)methyl]-2-cyclopropylpropan-2-amine?
N-[(2-bromo-3-nitrophenyl)methyl]-2-cyclopropylpropan-2-amine has a molecular weight of 313.19 g/mol, XLogP of 3.64, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-bromo-3-nitrophenyl)methyl]-2-cyclopropylpropan-2-amine is sourced from PubChem (CID 114110903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).