N-(2-bromo-4-nitrophenyl)-4,4-dimethylcycloheptan-1-amine

C15H21BrN2O2 — CID 65083383

IUPACN-(2-bromo-4-nitrophenyl)-4,4-dimethylcycloheptan-1-amine
SMILESCC1(C)CCCC(Nc2ccc([N+](=O)[O-])cc2Br)CC1
InChIInChI=1S/C15H21BrN2O2/c1-15(2)8-3-4-11(7-9-15)17-14-6-5-12(18(19)20)10-13(14)16/h5-6,10-11,17H,3-4,7-9H2,1-2H3
InChIKeySZDFVKFLYPFJIT-UHFFFAOYSA-N
MW341.25 g/mol
LogP5.13
Rot. Bonds3

About N-(2-bromo-4-nitrophenyl)-4,4-dimethylcycloheptan-1-amine

N-(2-bromo-4-nitrophenyl)-4,4-dimethylcycloheptan-1-amine (PubChem CID 65083383) has the molecular formula C15H21BrN2O2 and a molecular weight of 341.25 g/mol. Its IUPAC name is N-(2-bromo-4-nitrophenyl)-4,4-dimethylcycloheptan-1-amine.

Molecular Properties

Compound NameN-(2-bromo-4-nitrophenyl)-4,4-dimethylcycloheptan-1-amine
PubChem CID65083383
Molecular FormulaC15H21BrN2O2
Molecular Weight341.25 g/mol
Exact Mass340.08
IUPAC NameN-(2-bromo-4-nitrophenyl)-4,4-dimethylcycloheptan-1-amine
SMILESCC1(C)CCCC(Nc2ccc([N+](=O)[O-])cc2Br)CC1
InChIInChI=1S/C15H21BrN2O2/c1-15(2)8-3-4-11(7-9-15)17-14-6-5-12(18(19)20)10-13(14)16/h5-6,10-11,17H,3-4,7-9H2,1-2H3
InChIKeySZDFVKFLYPFJIT-UHFFFAOYSA-N
XLogP5.13
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500341.25
LogP ≤ 55.13
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

2-bromo-N-cyclopentyl-4-nitroaniline
CID 2767819
2-bromo-N-(3-methylcyclohexyl)-4-nitroaniline
CID 43742254
N-(4-fluoro-2-nitrophenyl)-4,4-dimethylcycloheptan-1-amine
CID 65083848
2-bromo-N-(3-methylsulfanylcyclohexyl)-4-nitroaniline
CID 103703273
4-[(4,4-dimethylcycloheptyl)amino]-3-nitrophenol
CID 65083241
2-bromo-N-(4,4-dimethylcyclohexyl)-4-methyl-5-nitroaniline
CID 104814801
N-cyclopentyl-2-methyl-4-nitroaniline
CID 3683454
5-bromo-2-[(4,4-dimethylcycloheptyl)amino]benzonitrile
CID 82708566
2-chloro-N-(3,3-dimethylcyclopentyl)-4-nitroaniline
CID 80706096
3-bromo-N-(4,4-dimethylcyclohexyl)-4-nitroaniline
CID 82862275
2-(2-bromo-4-nitroanilino)cyclohexan-1-ol
CID 55063752
2-(cyclooctylamino)-5-nitrobenzenesulfonamide
CID 44586648

Frequently Asked Questions

What is the IUPAC name of N-(2-bromo-4-nitrophenyl)-4,4-dimethylcycloheptan-1-amine?
The IUPAC name of N-(2-bromo-4-nitrophenyl)-4,4-dimethylcycloheptan-1-amine (CID 65083383) is N-(2-bromo-4-nitrophenyl)-4,4-dimethylcycloheptan-1-amine.
What is the SMILES notation for N-(2-bromo-4-nitrophenyl)-4,4-dimethylcycloheptan-1-amine?
The canonical SMILES for N-(2-bromo-4-nitrophenyl)-4,4-dimethylcycloheptan-1-amine is CC1(C)CCCC(Nc2ccc([N+](=O)[O-])cc2Br)CC1.
What is the InChIKey of N-(2-bromo-4-nitrophenyl)-4,4-dimethylcycloheptan-1-amine?
The InChIKey is SZDFVKFLYPFJIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrN2O2/c1-15(2)8-3-4-11(7-9-15)17-14-6-5-12(18(19)20)10-13(14)16/h5-6,10-11,17H,3-4,7-9H2,1-2H3.
What are the key properties of N-(2-bromo-4-nitrophenyl)-4,4-dimethylcycloheptan-1-amine?
N-(2-bromo-4-nitrophenyl)-4,4-dimethylcycloheptan-1-amine has a molecular weight of 341.25 g/mol, XLogP of 5.13, 3 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)-4,4-dimethylcycloheptan-1-amine is sourced from PubChem (CID 65083383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).