N-[(2-fluoro-3-nitrophenyl)methyl]-3-methylcyclopentan-1-amine

C13H17FN2O2 — CID 107349489

IUPACN-[(2-fluoro-3-nitrophenyl)methyl]-3-methylcyclopentan-1-amine
SMILESCC1CCC(NCc2cccc([N+](=O)[O-])c2F)C1
InChIInChI=1S/C13H17FN2O2/c1-9-5-6-11(7-9)15-8-10-3-2-4-12(13(10)14)16(17)18/h2-4,9,11,15H,5-8H2,1H3
InChIKeyIOOHTJLVARNAAV-UHFFFAOYSA-N
MW252.29 g/mol
LogP3.01
Rot. Bonds4

About N-[(2-fluoro-3-nitrophenyl)methyl]-3-methylcyclopentan-1-amine

N-[(2-fluoro-3-nitrophenyl)methyl]-3-methylcyclopentan-1-amine (PubChem CID 107349489) has the molecular formula C13H17FN2O2 and a molecular weight of 252.29 g/mol. Its IUPAC name is N-[(2-fluoro-3-nitrophenyl)methyl]-3-methylcyclopentan-1-amine.

Molecular Properties

Compound NameN-[(2-fluoro-3-nitrophenyl)methyl]-3-methylcyclopentan-1-amine
PubChem CID107349489
Molecular FormulaC13H17FN2O2
Molecular Weight252.29 g/mol
Exact Mass252.13
IUPAC NameN-[(2-fluoro-3-nitrophenyl)methyl]-3-methylcyclopentan-1-amine
SMILESCC1CCC(NCc2cccc([N+](=O)[O-])c2F)C1
InChIInChI=1S/C13H17FN2O2/c1-9-5-6-11(7-9)15-8-10-3-2-4-12(13(10)14)16(17)18/h2-4,9,11,15H,5-8H2,1H3
InChIKeyIOOHTJLVARNAAV-UHFFFAOYSA-N
XLogP3.01
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.29
LogP ≤ 53.01
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-3-nitrophenyl)methyl]-3-methylcyclopentan-1-amine
CID 114048779
N-[(2-fluoro-3-nitrophenyl)methyl]-1-methylpiperidin-4-amine
CID 107348937
N-[(2,4-difluoro-5-nitrophenyl)methyl]-3-methylcyclopentan-1-amine
CID 114543897
3-methyl-N-[(2-nitrophenyl)methyl]cyclohexan-1-amine
CID 43317674
4-methyl-N-[(2-methyl-3-nitrophenyl)methyl]cyclohexan-1-amine
CID 43508989
5-[(2-fluoro-3-nitrophenyl)methylamino]-1-methylpiperidin-2-one
CID 107349218
N-ethyl-2-[(2-fluoro-3-nitrophenyl)methyl]-4-methylcyclohexan-1-amine
CID 107350047
2-[[(3-methylcyclohexyl)amino]methyl]-6-nitrobenzoic acid
CID 103237709
1-cyclopropyl-N-[(2-fluoro-3-nitrophenyl)methyl]pyrrolidin-3-amine
CID 107349090
5-[(2-fluoro-3-nitrophenyl)methylamino]piperidin-2-one
CID 107349177
(1S)-1-cyclopentyl-N-[(2-fluoro-3-nitrophenyl)methyl]ethanamine
CID 107349341
N-cyclopropyl-2-[(2-fluoro-3-nitrophenyl)methylamino]acetamide
CID 107348962

Frequently Asked Questions

What is the IUPAC name of N-[(2-fluoro-3-nitrophenyl)methyl]-3-methylcyclopentan-1-amine?
The IUPAC name of N-[(2-fluoro-3-nitrophenyl)methyl]-3-methylcyclopentan-1-amine (CID 107349489) is N-[(2-fluoro-3-nitrophenyl)methyl]-3-methylcyclopentan-1-amine.
What is the SMILES notation for N-[(2-fluoro-3-nitrophenyl)methyl]-3-methylcyclopentan-1-amine?
The canonical SMILES for N-[(2-fluoro-3-nitrophenyl)methyl]-3-methylcyclopentan-1-amine is CC1CCC(NCc2cccc([N+](=O)[O-])c2F)C1.
What is the InChIKey of N-[(2-fluoro-3-nitrophenyl)methyl]-3-methylcyclopentan-1-amine?
The InChIKey is IOOHTJLVARNAAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN2O2/c1-9-5-6-11(7-9)15-8-10-3-2-4-12(13(10)14)16(17)18/h2-4,9,11,15H,5-8H2,1H3.
What are the key properties of N-[(2-fluoro-3-nitrophenyl)methyl]-3-methylcyclopentan-1-amine?
N-[(2-fluoro-3-nitrophenyl)methyl]-3-methylcyclopentan-1-amine has a molecular weight of 252.29 g/mol, XLogP of 3.01, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-fluoro-3-nitrophenyl)methyl]-3-methylcyclopentan-1-amine is sourced from PubChem (CID 107349489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).