N-[(3-bromo-5-nitrophenyl)methyl]-1-(2-methylcyclopropyl)methanamine

C12H15BrN2O2 — CID 103351054

IUPACN-[(3-bromo-5-nitrophenyl)methyl]-1-(2-methylcyclopropyl)methanamine
SMILESCC1CC1CNCc1cc(Br)cc([N+](=O)[O-])c1
InChIInChI=1S/C12H15BrN2O2/c1-8-2-10(8)7-14-6-9-3-11(13)5-12(4-9)15(16)17/h3-5,8,10,14H,2,6-7H2,1H3
InChIKeyOBRXIQKUVQXMFO-UHFFFAOYSA-N
MW299.17 g/mol
LogP3.10
Rot. Bonds5

About N-[(3-bromo-5-nitrophenyl)methyl]-1-(2-methylcyclopropyl)methanamine

N-[(3-bromo-5-nitrophenyl)methyl]-1-(2-methylcyclopropyl)methanamine (PubChem CID 103351054) has the molecular formula C12H15BrN2O2 and a molecular weight of 299.17 g/mol. Its IUPAC name is N-[(3-bromo-5-nitrophenyl)methyl]-1-(2-methylcyclopropyl)methanamine.

Molecular Properties

Compound NameN-[(3-bromo-5-nitrophenyl)methyl]-1-(2-methylcyclopropyl)methanamine
PubChem CID103351054
Molecular FormulaC12H15BrN2O2
Molecular Weight299.17 g/mol
Exact Mass298.03
IUPAC NameN-[(3-bromo-5-nitrophenyl)methyl]-1-(2-methylcyclopropyl)methanamine
SMILESCC1CC1CNCc1cc(Br)cc([N+](=O)[O-])c1
InChIInChI=1S/C12H15BrN2O2/c1-8-2-10(8)7-14-6-9-3-11(13)5-12(4-9)15(16)17/h3-5,8,10,14H,2,6-7H2,1H3
InChIKeyOBRXIQKUVQXMFO-UHFFFAOYSA-N
XLogP3.10
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.17
LogP ≤ 53.10
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

N-[(3-bromo-5-nitrophenyl)methyl]-1-(4-ethylcyclohexyl)methanamine
CID 103350614
4-[[(3-bromo-5-nitrophenyl)methylamino]methyl]cyclohexan-1-ol
CID 106133530
N-[(3-bromo-5-nitrophenyl)methyl]-1-(oxan-4-yl)methanamine
CID 103350805
N-[(3-bromo-5-nitrophenyl)methyl]-2-(4-methylcyclohexyl)ethanamine
CID 103350828
N-[(3-bromo-5-nitrophenyl)methyl]-1-(4-methylmorpholin-2-yl)methanamine
CID 103350892
2-[[(3-bromo-5-nitrophenyl)methylamino]methyl]-2-ethylbutan-1-ol
CID 106256357
N-[(3-bromo-5-nitrophenyl)methyl]-1-(4-fluorophenyl)methanamine
CID 103350496
N-[(3-bromo-5-nitrophenyl)methyl]-1-pyridin-4-ylmethanamine
CID 103350535
4-[(3-bromo-5-nitrophenyl)methylamino]butan-2-ol
CID 103350848
N-[(4-chloro-3-nitrophenyl)methyl]-1-(2-methylcyclopropyl)methanamine
CID 115603094
N-[(3-bromo-5-nitrophenyl)methyl]-1-cyclopropylpropan-2-amine
CID 103350820
N-[(3-bromo-5-nitrophenyl)methyl]-2-piperidin-1-ylethanamine
CID 103350701

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-5-nitrophenyl)methyl]-1-(2-methylcyclopropyl)methanamine?
The IUPAC name of N-[(3-bromo-5-nitrophenyl)methyl]-1-(2-methylcyclopropyl)methanamine (CID 103351054) is N-[(3-bromo-5-nitrophenyl)methyl]-1-(2-methylcyclopropyl)methanamine.
What is the SMILES notation for N-[(3-bromo-5-nitrophenyl)methyl]-1-(2-methylcyclopropyl)methanamine?
The canonical SMILES for N-[(3-bromo-5-nitrophenyl)methyl]-1-(2-methylcyclopropyl)methanamine is CC1CC1CNCc1cc(Br)cc([N+](=O)[O-])c1.
What is the InChIKey of N-[(3-bromo-5-nitrophenyl)methyl]-1-(2-methylcyclopropyl)methanamine?
The InChIKey is OBRXIQKUVQXMFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN2O2/c1-8-2-10(8)7-14-6-9-3-11(13)5-12(4-9)15(16)17/h3-5,8,10,14H,2,6-7H2,1H3.
What are the key properties of N-[(3-bromo-5-nitrophenyl)methyl]-1-(2-methylcyclopropyl)methanamine?
N-[(3-bromo-5-nitrophenyl)methyl]-1-(2-methylcyclopropyl)methanamine has a molecular weight of 299.17 g/mol, XLogP of 3.10, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromo-5-nitrophenyl)methyl]-1-(2-methylcyclopropyl)methanamine is sourced from PubChem (CID 103351054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).