N-[1-(aminomethyl)cyclopentyl]-2-fluoro-4-nitrobenzamide;hydrochloride

C13H17ClFN3O3 — CID 119567681

IUPACN-[1-(aminomethyl)cyclopentyl]-2-fluoro-4-nitrobenzamide;hydrochloride
SMILESCl.NCC1(NC(=O)c2ccc([N+](=O)[O-])cc2F)CCCC1
InChIInChI=1S/C13H16FN3O3.ClH/c14-11-7-9(17(19)20)3-4-10(11)12(18)16-13(8-15)5-1-2-6-13;/h3-4,7H,1-2,5-6,8,15H2,(H,16,18);1H
InChIKeyAGIIGLBHSJYLJS-UHFFFAOYSA-N
MW317.75 g/mol
LogP2.16
Rot. Bonds4

About N-[1-(aminomethyl)cyclopentyl]-2-fluoro-4-nitrobenzamide;hydrochloride

N-[1-(aminomethyl)cyclopentyl]-2-fluoro-4-nitrobenzamide;hydrochloride (PubChem CID 119567681) has the molecular formula C13H17ClFN3O3 and a molecular weight of 317.75 g/mol. Its IUPAC name is N-[1-(aminomethyl)cyclopentyl]-2-fluoro-4-nitrobenzamide;hydrochloride.

Molecular Properties

Compound NameN-[1-(aminomethyl)cyclopentyl]-2-fluoro-4-nitrobenzamide;hydrochloride
PubChem CID119567681
Molecular FormulaC13H17ClFN3O3
Molecular Weight317.75 g/mol
Exact Mass317.09
IUPAC NameN-[1-(aminomethyl)cyclopentyl]-2-fluoro-4-nitrobenzamide;hydrochloride
SMILESCl.NCC1(NC(=O)c2ccc([N+](=O)[O-])cc2F)CCCC1
InChIInChI=1S/C13H16FN3O3.ClH/c14-11-7-9(17(19)20)3-4-10(11)12(18)16-13(8-15)5-1-2-6-13;/h3-4,7H,1-2,5-6,8,15H2,(H,16,18);1H
InChIKeyAGIIGLBHSJYLJS-UHFFFAOYSA-N
XLogP2.16
TPSA98.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.75
LogP ≤ 52.16
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]-4,5-difluoro-2-nitrobenzamide
CID 63889571
N-[1-(aminomethyl)cyclopentyl]-2-fluoro-4-methoxybenzamide
CID 103806873
N-[1-(aminomethyl)cyclopentyl]-2,4-difluoro-5-methylbenzamide;hydrochloride
CID 119565199
N-[1-(hydroxymethyl)cyclopentyl]-2-methoxy-5-nitrobenzamide
CID 62518781
N-[1-(bromomethyl)cyclopentyl]-2-methyl-4-nitrobenzamide
CID 114311554
N-[1-(aminomethyl)cyclopentyl]-3,4-difluorobenzamide;hydrochloride
CID 119567629
1-[[(2-fluoro-4-nitrobenzoyl)amino]methyl]cyclopropane-1-carboxylic acid
CID 115449966
2-amino-N-[1-(2-methoxyethyl)cyclopentyl]-5-nitrobenzamide
CID 86806146
2-[1-[(2-iodo-5-nitrobenzoyl)amino]cyclobutyl]acetic acid
CID 103790767
N-cyclopentyl-2-fluoro-4-nitrobenzamide
CID 61037803
N-[1-(aminomethyl)cyclopentyl]-3-fluoro-4-iodobenzamide;hydrochloride
CID 119567983
N-[1-(aminomethyl)cyclopentyl]-4-fluorobenzamide;hydrochloride
CID 119567161

Frequently Asked Questions

What is the IUPAC name of N-[1-(aminomethyl)cyclopentyl]-2-fluoro-4-nitrobenzamide;hydrochloride?
The IUPAC name of N-[1-(aminomethyl)cyclopentyl]-2-fluoro-4-nitrobenzamide;hydrochloride (CID 119567681) is N-[1-(aminomethyl)cyclopentyl]-2-fluoro-4-nitrobenzamide;hydrochloride.
What is the SMILES notation for N-[1-(aminomethyl)cyclopentyl]-2-fluoro-4-nitrobenzamide;hydrochloride?
The canonical SMILES for N-[1-(aminomethyl)cyclopentyl]-2-fluoro-4-nitrobenzamide;hydrochloride is Cl.NCC1(NC(=O)c2ccc([N+](=O)[O-])cc2F)CCCC1.
What is the InChIKey of N-[1-(aminomethyl)cyclopentyl]-2-fluoro-4-nitrobenzamide;hydrochloride?
The InChIKey is AGIIGLBHSJYLJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FN3O3.ClH/c14-11-7-9(17(19)20)3-4-10(11)12(18)16-13(8-15)5-1-2-6-13;/h3-4,7H,1-2,5-6,8,15H2,(H,16,18);1H.
What are the key properties of N-[1-(aminomethyl)cyclopentyl]-2-fluoro-4-nitrobenzamide;hydrochloride?
N-[1-(aminomethyl)cyclopentyl]-2-fluoro-4-nitrobenzamide;hydrochloride has a molecular weight of 317.75 g/mol, XLogP of 2.16, 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]-2-fluoro-4-nitrobenzamide;hydrochloride is sourced from PubChem (CID 119567681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).