N-[1-(aminomethyl)cyclopentyl]-3-fluoro-5-nitroaniline

C12H16FN3O2 — CID 63888625

IUPACN-[1-(aminomethyl)cyclopentyl]-3-fluoro-5-nitroaniline
SMILESNCC1(Nc2cc(F)cc([N+](=O)[O-])c2)CCCC1
InChIInChI=1S/C12H16FN3O2/c13-9-5-10(7-11(6-9)16(17)18)15-12(8-14)3-1-2-4-12/h5-7,15H,1-4,8,14H2
InChIKeyGSYKDYNKCWLIJG-UHFFFAOYSA-N
MW253.28 g/mol
LogP2.42
Rot. Bonds4

About N-[1-(aminomethyl)cyclopentyl]-3-fluoro-5-nitroaniline

N-[1-(aminomethyl)cyclopentyl]-3-fluoro-5-nitroaniline (PubChem CID 63888625) has the molecular formula C12H16FN3O2 and a molecular weight of 253.28 g/mol. Its IUPAC name is N-[1-(aminomethyl)cyclopentyl]-3-fluoro-5-nitroaniline.

Molecular Properties

Compound NameN-[1-(aminomethyl)cyclopentyl]-3-fluoro-5-nitroaniline
PubChem CID63888625
Molecular FormulaC12H16FN3O2
Molecular Weight253.28 g/mol
Exact Mass253.12
IUPAC NameN-[1-(aminomethyl)cyclopentyl]-3-fluoro-5-nitroaniline
SMILESNCC1(Nc2cc(F)cc([N+](=O)[O-])c2)CCCC1
InChIInChI=1S/C12H16FN3O2/c13-9-5-10(7-11(6-9)16(17)18)15-12(8-14)3-1-2-4-12/h5-7,15H,1-4,8,14H2
InChIKeyGSYKDYNKCWLIJG-UHFFFAOYSA-N
XLogP2.42
TPSA81.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.28
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[1-(aminomethyl)cyclopentyl]-3-nitro-5-propan-2-yloxyaniline
CID 80744581
N-[1-(aminomethyl)cyclopentyl]-5-fluoro-2-nitroaniline
CID 63887235
N-[1-(aminomethyl)cyclopentyl]-3-fluoroaniline
CID 65384455
[1-[3-nitro-5-(propylamino)anilino]cyclopentyl]methanol
CID 80802785
N-(1-ethylcyclobutyl)-3-methyl-5-nitroaniline
CID 113488888
N-(cyclobutylmethyl)-3-fluoro-5-nitroaniline
CID 60876882
N-[1-(aminomethyl)cyclopentyl]-2-fluoro-4-nitrobenzamide;hydrochloride
CID 119567681
3-fluoro-5-nitro-N-pentan-3-ylaniline
CID 60875735
N-(3-fluoro-5-nitrophenyl)-3-methylpyrrolidine-3-carboxamide
CID 107335130
3-fluoro-N-(4-fluorophenyl)-5-nitroaniline
CID 80752071
N-[1-(aminomethyl)cyclopentyl]-5-methyl-4-nitropyridin-2-amine
CID 83271785
[1-(4-nitroanilino)cyclopentyl]methanol
CID 59683301

Frequently Asked Questions

What is the IUPAC name of N-[1-(aminomethyl)cyclopentyl]-3-fluoro-5-nitroaniline?
The IUPAC name of N-[1-(aminomethyl)cyclopentyl]-3-fluoro-5-nitroaniline (CID 63888625) is N-[1-(aminomethyl)cyclopentyl]-3-fluoro-5-nitroaniline.
What is the SMILES notation for N-[1-(aminomethyl)cyclopentyl]-3-fluoro-5-nitroaniline?
The canonical SMILES for N-[1-(aminomethyl)cyclopentyl]-3-fluoro-5-nitroaniline is NCC1(Nc2cc(F)cc([N+](=O)[O-])c2)CCCC1.
What is the InChIKey of N-[1-(aminomethyl)cyclopentyl]-3-fluoro-5-nitroaniline?
The InChIKey is GSYKDYNKCWLIJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FN3O2/c13-9-5-10(7-11(6-9)16(17)18)15-12(8-14)3-1-2-4-12/h5-7,15H,1-4,8,14H2.
What are the key properties of N-[1-(aminomethyl)cyclopentyl]-3-fluoro-5-nitroaniline?
N-[1-(aminomethyl)cyclopentyl]-3-fluoro-5-nitroaniline has a molecular weight of 253.28 g/mol, XLogP of 2.42, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(aminomethyl)cyclopentyl]-3-fluoro-5-nitroaniline is sourced from PubChem (CID 63888625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).