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

C15H21BrN2O2 — CID 114382779

IUPAC[1-[(4-bromo-2-nitrophenyl)methyl]cycloheptyl]methanamine
SMILESNCC1(Cc2ccc(Br)cc2[N+](=O)[O-])CCCCCC1
InChIInChI=1S/C15H21BrN2O2/c16-13-6-5-12(14(9-13)18(19)20)10-15(11-17)7-3-1-2-4-8-15/h5-6,9H,1-4,7-8,10-11,17H2
InChIKeyIMKZHHNJQOYVNB-UHFFFAOYSA-N
MW341.25 g/mol
LogP4.20
Rot. Bonds4

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

[1-[(4-bromo-2-nitrophenyl)methyl]cycloheptyl]methanamine (PubChem CID 114382779) has the molecular formula C15H21BrN2O2 and a molecular weight of 341.25 g/mol. Its IUPAC name is [1-[(4-bromo-2-nitrophenyl)methyl]cycloheptyl]methanamine.

Molecular Properties

Compound Name[1-[(4-bromo-2-nitrophenyl)methyl]cycloheptyl]methanamine
PubChem CID114382779
Molecular FormulaC15H21BrN2O2
Molecular Weight341.25 g/mol
Exact Mass340.08
IUPAC Name[1-[(4-bromo-2-nitrophenyl)methyl]cycloheptyl]methanamine
SMILESNCC1(Cc2ccc(Br)cc2[N+](=O)[O-])CCCCCC1
InChIInChI=1S/C15H21BrN2O2/c16-13-6-5-12(14(9-13)18(19)20)10-15(11-17)7-3-1-2-4-8-15/h5-6,9H,1-4,7-8,10-11,17H2
InChIKeyIMKZHHNJQOYVNB-UHFFFAOYSA-N
XLogP4.20
TPSA69.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.25
LogP ≤ 54.20
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

[1-[(4-bromo-2-nitrophenyl)methyl]cyclohexyl]methanamine
CID 114382765
[1-[(2-nitrophenyl)methyl]cycloheptyl]methanamine
CID 65391894
1-[(4-bromo-2-nitrophenyl)methyl]cyclopentane-1-carboxylic acid
CID 114382153
1-[(4-bromo-2-nitrophenyl)methoxymethyl]cycloheptan-1-amine
CID 114381927
[1-[(5-fluoro-2-nitrophenyl)methyl]cyclobutyl]methanamine
CID 65394864
4-bromo-1-[[1-(1-bromoethyl)cyclopropyl]methyl]-2-nitrobenzene
CID 106798641
1-[(4-bromo-2-nitrophenyl)methyl]-2,3-dihydroinden-1-amine
CID 114382796
[1-[(4-chloro-2-nitrophenyl)methyl]-3-methylcyclohexyl]methanamine
CID 65393422
[1-[(5-bromo-2-fluorophenyl)methyl]cyclobutyl]methanamine
CID 65194695
2-[(4-bromo-2-nitrophenyl)methyl]cycloheptan-1-amine
CID 114381996
1-[(4-bromo-2-nitrophenyl)methyl]-4,4-dimethylcyclohexane-1-carbonitrile
CID 114382754
[1-[(4-methoxy-3-nitrophenyl)methyl]cyclohexyl]methanamine
CID 65393807

Frequently Asked Questions

What is the IUPAC name of [1-[(4-bromo-2-nitrophenyl)methyl]cycloheptyl]methanamine?
The IUPAC name of [1-[(4-bromo-2-nitrophenyl)methyl]cycloheptyl]methanamine (CID 114382779) is [1-[(4-bromo-2-nitrophenyl)methyl]cycloheptyl]methanamine.
What is the SMILES notation for [1-[(4-bromo-2-nitrophenyl)methyl]cycloheptyl]methanamine?
The canonical SMILES for [1-[(4-bromo-2-nitrophenyl)methyl]cycloheptyl]methanamine is NCC1(Cc2ccc(Br)cc2[N+](=O)[O-])CCCCCC1.
What is the InChIKey of [1-[(4-bromo-2-nitrophenyl)methyl]cycloheptyl]methanamine?
The InChIKey is IMKZHHNJQOYVNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrN2O2/c16-13-6-5-12(14(9-13)18(19)20)10-15(11-17)7-3-1-2-4-8-15/h5-6,9H,1-4,7-8,10-11,17H2.
What are the key properties of [1-[(4-bromo-2-nitrophenyl)methyl]cycloheptyl]methanamine?
[1-[(4-bromo-2-nitrophenyl)methyl]cycloheptyl]methanamine has a molecular weight of 341.25 g/mol, XLogP of 4.20, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(4-bromo-2-nitrophenyl)methyl]cycloheptyl]methanamine is sourced from PubChem (CID 114382779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).