1-[(2-bromo-4-nitrophenyl)methyl]-3-methylcyclopentan-1-amine

C13H17BrN2O2 — CID 65420517

IUPAC1-[(2-bromo-4-nitrophenyl)methyl]-3-methylcyclopentan-1-amine
SMILESCC1CCC(N)(Cc2ccc([N+](=O)[O-])cc2Br)C1
InChIInChI=1S/C13H17BrN2O2/c1-9-4-5-13(15,7-9)8-10-2-3-11(16(17)18)6-12(10)14/h2-3,6,9H,4-5,7-8,15H2,1H3
InChIKeyUUKDDUVPUBXZEQ-UHFFFAOYSA-N
MW313.19 g/mol
LogP3.42
Rot. Bonds3

About 1-[(2-bromo-4-nitrophenyl)methyl]-3-methylcyclopentan-1-amine

1-[(2-bromo-4-nitrophenyl)methyl]-3-methylcyclopentan-1-amine (PubChem CID 65420517) has the molecular formula C13H17BrN2O2 and a molecular weight of 313.19 g/mol. Its IUPAC name is 1-[(2-bromo-4-nitrophenyl)methyl]-3-methylcyclopentan-1-amine.

Molecular Properties

Compound Name1-[(2-bromo-4-nitrophenyl)methyl]-3-methylcyclopentan-1-amine
PubChem CID65420517
Molecular FormulaC13H17BrN2O2
Molecular Weight313.19 g/mol
Exact Mass312.05
IUPAC Name1-[(2-bromo-4-nitrophenyl)methyl]-3-methylcyclopentan-1-amine
SMILESCC1CCC(N)(Cc2ccc([N+](=O)[O-])cc2Br)C1
InChIInChI=1S/C13H17BrN2O2/c1-9-4-5-13(15,7-9)8-10-2-3-11(16(17)18)6-12(10)14/h2-3,6,9H,4-5,7-8,15H2,1H3
InChIKeyUUKDDUVPUBXZEQ-UHFFFAOYSA-N
XLogP3.42
TPSA69.16 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 ≤ 53.42
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-[(2-bromo-4-nitrophenyl)methyl]cyclobutan-1-amine
CID 65196727
3-methyl-1-[(4-nitrophenyl)methyl]cyclopentan-1-amine
CID 65420076
1-[(2-methoxy-5-nitrophenyl)methyl]-3-methylcyclohexan-1-amine
CID 65421156
4-methyl-1-[(3-nitrophenyl)methyl]cyclohexan-1-amine
CID 65419636
3-[(2-bromo-4-nitrophenyl)methyl]-2-methyloxolane-3-carboxylic acid
CID 114533678
2-(aminomethyl)-2-[(2-bromo-4-nitrophenyl)methyl]cyclohexan-1-ol
CID 65393397
[4-[(2-bromo-4-nitrophenyl)methyl]oxan-4-yl]methanamine
CID 65395301
1-[(2-chloro-4-nitrophenyl)methyl]cyclopropan-1-amine
CID 66026879
N-[(2-bromo-4-nitrophenyl)methyl]-2,2,3,3-tetramethylcyclopropan-1-amine
CID 79359132
N-[(2-bromo-4-nitrophenyl)methyl]-2,6-dimethylpiperidin-1-amine
CID 83021877
2-bromo-1-(bromomethyl)-4-nitrobenzene
CID 14644718
N-[(2-bromo-4-nitrophenyl)methyl]-1-cyclopropyl-N-methylethane-1,2-diamine
CID 116652387

Frequently Asked Questions

What is the IUPAC name of 1-[(2-bromo-4-nitrophenyl)methyl]-3-methylcyclopentan-1-amine?
The IUPAC name of 1-[(2-bromo-4-nitrophenyl)methyl]-3-methylcyclopentan-1-amine (CID 65420517) is 1-[(2-bromo-4-nitrophenyl)methyl]-3-methylcyclopentan-1-amine.
What is the SMILES notation for 1-[(2-bromo-4-nitrophenyl)methyl]-3-methylcyclopentan-1-amine?
The canonical SMILES for 1-[(2-bromo-4-nitrophenyl)methyl]-3-methylcyclopentan-1-amine is CC1CCC(N)(Cc2ccc([N+](=O)[O-])cc2Br)C1.
What is the InChIKey of 1-[(2-bromo-4-nitrophenyl)methyl]-3-methylcyclopentan-1-amine?
The InChIKey is UUKDDUVPUBXZEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2O2/c1-9-4-5-13(15,7-9)8-10-2-3-11(16(17)18)6-12(10)14/h2-3,6,9H,4-5,7-8,15H2,1H3.
What are the key properties of 1-[(2-bromo-4-nitrophenyl)methyl]-3-methylcyclopentan-1-amine?
1-[(2-bromo-4-nitrophenyl)methyl]-3-methylcyclopentan-1-amine has a molecular weight of 313.19 g/mol, XLogP of 3.42, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-bromo-4-nitrophenyl)methyl]-3-methylcyclopentan-1-amine is sourced from PubChem (CID 65420517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).