N-(3-bromo-4-nitrophenyl)cycloheptanamine

C13H17BrN2O2 — CID 82864215

IUPACN-(3-bromo-4-nitrophenyl)cycloheptanamine
SMILESO=[N+]([O-])c1ccc(NC2CCCCCC2)cc1Br
InChIInChI=1S/C13H17BrN2O2/c14-12-9-11(7-8-13(12)16(17)18)15-10-5-3-1-2-4-6-10/h7-10,15H,1-6H2
InChIKeySKEWLDDPWBOWCP-UHFFFAOYSA-N
MW313.19 g/mol
LogP4.49
Rot. Bonds3

About N-(3-bromo-4-nitrophenyl)cycloheptanamine

N-(3-bromo-4-nitrophenyl)cycloheptanamine (PubChem CID 82864215) has the molecular formula C13H17BrN2O2 and a molecular weight of 313.19 g/mol. Its IUPAC name is N-(3-bromo-4-nitrophenyl)cycloheptanamine.

Molecular Properties

Compound NameN-(3-bromo-4-nitrophenyl)cycloheptanamine
PubChem CID82864215
Molecular FormulaC13H17BrN2O2
Molecular Weight313.19 g/mol
Exact Mass312.05
IUPAC NameN-(3-bromo-4-nitrophenyl)cycloheptanamine
SMILESO=[N+]([O-])c1ccc(NC2CCCCCC2)cc1Br
InChIInChI=1S/C13H17BrN2O2/c14-12-9-11(7-8-13(12)16(17)18)15-10-5-3-1-2-4-6-10/h7-10,15H,1-6H2
InChIKeySKEWLDDPWBOWCP-UHFFFAOYSA-N
XLogP4.49
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.19
LogP ≤ 54.49
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'}

Analyze N-(3-bromo-4-nitrophenyl)cycloheptanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-bromo-N-cyclohexyl-3-nitroaniline
CID 79767525
N-(3-bromo-4-nitrophenyl)oxepan-4-amine
CID 82865027
N-(3-bromo-4-nitrophenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-amine
CID 82862661
3-bromo-N-(4,4-dimethylcyclohexyl)-4-nitroaniline
CID 82862275
N-(3-bromo-4-nitrophenyl)-1-ethylazepan-4-amine
CID 82864140
1-N-(3-bromo-4-nitrophenyl)cyclobutane-1,3-diamine
CID 82864711
4-bromo-N-(3-cyclopropylcyclohexyl)-3-nitroaniline
CID 79754151
1-benzyl-N-(3-bromo-4-nitrophenyl)piperidin-3-amine
CID 113343345
3-bromo-N-(2,3-dimethylcyclohexyl)-4-nitroaniline
CID 82862272
3-bromo-N-(cyclobutylmethyl)-4-nitroaniline
CID 82862044
N-(4-bromo-3-nitrophenyl)thian-3-amine
CID 79768227
N-(4-bromo-3-nitrophenyl)oxan-3-amine
CID 79767288

Frequently Asked Questions

What is the IUPAC name of N-(3-bromo-4-nitrophenyl)cycloheptanamine?
The IUPAC name of N-(3-bromo-4-nitrophenyl)cycloheptanamine (CID 82864215) is N-(3-bromo-4-nitrophenyl)cycloheptanamine.
What is the SMILES notation for N-(3-bromo-4-nitrophenyl)cycloheptanamine?
The canonical SMILES for N-(3-bromo-4-nitrophenyl)cycloheptanamine is O=[N+]([O-])c1ccc(NC2CCCCCC2)cc1Br.
What is the InChIKey of N-(3-bromo-4-nitrophenyl)cycloheptanamine?
The InChIKey is SKEWLDDPWBOWCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2O2/c14-12-9-11(7-8-13(12)16(17)18)15-10-5-3-1-2-4-6-10/h7-10,15H,1-6H2.
What are the key properties of N-(3-bromo-4-nitrophenyl)cycloheptanamine?
N-(3-bromo-4-nitrophenyl)cycloheptanamine has a molecular weight of 313.19 g/mol, XLogP of 4.49, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bromo-4-nitrophenyl)cycloheptanamine is sourced from PubChem (CID 82864215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).