N-[(2-bromo-4-nitrophenyl)methyl]-1-(2-methylcyclohexyl)methanamine

C15H21BrN2O2 — CID 63492255

IUPACN-[(2-bromo-4-nitrophenyl)methyl]-1-(2-methylcyclohexyl)methanamine
SMILESCC1CCCCC1CNCc1ccc([N+](=O)[O-])cc1Br
InChIInChI=1S/C15H21BrN2O2/c1-11-4-2-3-5-12(11)9-17-10-13-6-7-14(18(19)20)8-15(13)16/h6-8,11-12,17H,2-5,9-10H2,1H3
InChIKeyOAVDIGGOSRLCAV-UHFFFAOYSA-N
MW341.25 g/mol
LogP4.27
Rot. Bonds5

About N-[(2-bromo-4-nitrophenyl)methyl]-1-(2-methylcyclohexyl)methanamine

N-[(2-bromo-4-nitrophenyl)methyl]-1-(2-methylcyclohexyl)methanamine (PubChem CID 63492255) has the molecular formula C15H21BrN2O2 and a molecular weight of 341.25 g/mol. Its IUPAC name is N-[(2-bromo-4-nitrophenyl)methyl]-1-(2-methylcyclohexyl)methanamine.

Molecular Properties

Compound NameN-[(2-bromo-4-nitrophenyl)methyl]-1-(2-methylcyclohexyl)methanamine
PubChem CID63492255
Molecular FormulaC15H21BrN2O2
Molecular Weight341.25 g/mol
Exact Mass340.08
IUPAC NameN-[(2-bromo-4-nitrophenyl)methyl]-1-(2-methylcyclohexyl)methanamine
SMILESCC1CCCCC1CNCc1ccc([N+](=O)[O-])cc1Br
InChIInChI=1S/C15H21BrN2O2/c1-11-4-2-3-5-12(11)9-17-10-13-6-7-14(18(19)20)8-15(13)16/h6-8,11-12,17H,2-5,9-10H2,1H3
InChIKeyOAVDIGGOSRLCAV-UHFFFAOYSA-N
XLogP4.27
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.25
LogP ≤ 54.27
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-[(2-bromo-4-nitrophenyl)methyl]-1-(1-methylpyrrolidin-2-yl)methanamine
CID 106025703
N-[(2-bromo-4-nitrophenyl)methyl]-2,6-dimethylpiperidin-1-amine
CID 83021877
N-[(2-bromo-4-nitrophenyl)methyl]propan-1-amine
CID 60790578
2-[[(2-chloro-4-nitrophenyl)methylamino]methyl]cyclohexan-1-ol
CID 64911603
1-[[(2-bromo-4-nitrophenyl)methylamino]methyl]cyclopentan-1-ol
CID 65109167
1-bromo-2-[(2-bromo-4-nitrophenyl)methyl]cycloheptane
CID 63472397
(2R)-1-[(2-bromo-4-nitrophenyl)methyl]-2-methylpiperidine
CID 95910894
N-[(2,4-difluoro-5-nitrophenyl)methyl]-1-(2-methylcyclopentyl)methanamine
CID 107417282
2-[(2-bromo-4-nitrophenyl)methyl]-N-propylcyclohexan-1-amine
CID 63399835
N-[(2-bromo-4-nitrophenyl)methyl]-2-(1-methylpiperidin-4-yl)ethanamine
CID 114515438
N-[(2-bromo-4-nitrophenyl)methyl]-2-methylprop-2-en-1-amine
CID 114616781
N-[(2-bromo-4-nitrophenyl)methyl]-2-pyrrolidin-1-ylethanamine
CID 55097567

Frequently Asked Questions

What is the IUPAC name of N-[(2-bromo-4-nitrophenyl)methyl]-1-(2-methylcyclohexyl)methanamine?
The IUPAC name of N-[(2-bromo-4-nitrophenyl)methyl]-1-(2-methylcyclohexyl)methanamine (CID 63492255) is N-[(2-bromo-4-nitrophenyl)methyl]-1-(2-methylcyclohexyl)methanamine.
What is the SMILES notation for N-[(2-bromo-4-nitrophenyl)methyl]-1-(2-methylcyclohexyl)methanamine?
The canonical SMILES for N-[(2-bromo-4-nitrophenyl)methyl]-1-(2-methylcyclohexyl)methanamine is CC1CCCCC1CNCc1ccc([N+](=O)[O-])cc1Br.
What is the InChIKey of N-[(2-bromo-4-nitrophenyl)methyl]-1-(2-methylcyclohexyl)methanamine?
The InChIKey is OAVDIGGOSRLCAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrN2O2/c1-11-4-2-3-5-12(11)9-17-10-13-6-7-14(18(19)20)8-15(13)16/h6-8,11-12,17H,2-5,9-10H2,1H3.
What are the key properties of N-[(2-bromo-4-nitrophenyl)methyl]-1-(2-methylcyclohexyl)methanamine?
N-[(2-bromo-4-nitrophenyl)methyl]-1-(2-methylcyclohexyl)methanamine has a molecular weight of 341.25 g/mol, XLogP of 4.27, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-bromo-4-nitrophenyl)methyl]-1-(2-methylcyclohexyl)methanamine is sourced from PubChem (CID 63492255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).