2-amino-N-[2-(aminomethyl)cyclopentyl]-5-fluoro-3-nitrobenzamide;hydrochloride

C13H18ClFN4O3 — CID 119602993

IUPAC2-amino-N-[2-(aminomethyl)cyclopentyl]-5-fluoro-3-nitrobenzamide;hydrochloride
SMILESCl.NCC1CCCC1NC(=O)c1cc(F)cc([N+](=O)[O-])c1N
InChIInChI=1S/C13H17FN4O3.ClH/c14-8-4-9(12(16)11(5-8)18(20)21)13(19)17-10-3-1-2-7(10)6-15;/h4-5,7,10H,1-3,6,15-16H2,(H,17,19);1H
InChIKeyYHTKDTQIVUNUCC-UHFFFAOYSA-N
MW332.76 g/mol
LogP1.60
Rot. Bonds4

About 2-amino-N-[2-(aminomethyl)cyclopentyl]-5-fluoro-3-nitrobenzamide;hydrochloride

2-amino-N-[2-(aminomethyl)cyclopentyl]-5-fluoro-3-nitrobenzamide;hydrochloride (PubChem CID 119602993) has the molecular formula C13H18ClFN4O3 and a molecular weight of 332.76 g/mol. Its IUPAC name is 2-amino-N-[2-(aminomethyl)cyclopentyl]-5-fluoro-3-nitrobenzamide;hydrochloride.

Molecular Properties

Compound Name2-amino-N-[2-(aminomethyl)cyclopentyl]-5-fluoro-3-nitrobenzamide;hydrochloride
PubChem CID119602993
Molecular FormulaC13H18ClFN4O3
Molecular Weight332.76 g/mol
Exact Mass332.11
IUPAC Name2-amino-N-[2-(aminomethyl)cyclopentyl]-5-fluoro-3-nitrobenzamide;hydrochloride
SMILESCl.NCC1CCCC1NC(=O)c1cc(F)cc([N+](=O)[O-])c1N
InChIInChI=1S/C13H17FN4O3.ClH/c14-8-4-9(12(16)11(5-8)18(20)21)13(19)17-10-3-1-2-7(10)6-15;/h4-5,7,10H,1-3,6,15-16H2,(H,17,19);1H
InChIKeyYHTKDTQIVUNUCC-UHFFFAOYSA-N
XLogP1.60
TPSA124.28 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.76
LogP ≤ 51.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[2-(aminomethyl)cyclopentyl]-4-fluoro-2-nitrobenzamide;hydrochloride
CID 119601035
2-amino-5-fluoro-N-(2-methoxycyclopentyl)-3-nitrobenzamide
CID 107123005
N-[2-(chloromethyl)cyclopentyl]-2,5-difluoro-3-nitrobenzamide
CID 106366051
2-amino-N-(2,3-dimethylcyclopentyl)-5-fluoro-3-nitrobenzamide
CID 107123224
4-amino-N-[2-(aminomethyl)cyclopentyl]-3-nitrobenzamide;hydrochloride
CID 119604801
N-[2-(aminomethyl)cyclopentyl]-2-bromo-4-nitrobenzamide;hydrochloride
CID 119602955
N-[2-(aminomethyl)cyclopentyl]-2,6-difluoro-3-nitrobenzamide
CID 79760259
2-amino-5-fluoro-N-(3-methylpiperidin-4-yl)-3-nitrobenzamide
CID 120556694
2-amino-5-fluoro-N-(3-methylcyclobutyl)-3-nitrobenzamide
CID 103720356
2-amino-N-(1-amino-2-methyl-1-oxopropan-2-yl)-5-fluoro-3-nitrobenzamide
CID 107123097
N-[2-(aminomethyl)cyclopentyl]-6-fluoro-1H-benzimidazole-4-carboxamide
CID 119600509
2-amino-5-fluoro-N-(2-methyloxan-4-yl)-3-nitrobenzamide
CID 103889482

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[2-(aminomethyl)cyclopentyl]-5-fluoro-3-nitrobenzamide;hydrochloride?
The IUPAC name of 2-amino-N-[2-(aminomethyl)cyclopentyl]-5-fluoro-3-nitrobenzamide;hydrochloride (CID 119602993) is 2-amino-N-[2-(aminomethyl)cyclopentyl]-5-fluoro-3-nitrobenzamide;hydrochloride.
What is the SMILES notation for 2-amino-N-[2-(aminomethyl)cyclopentyl]-5-fluoro-3-nitrobenzamide;hydrochloride?
The canonical SMILES for 2-amino-N-[2-(aminomethyl)cyclopentyl]-5-fluoro-3-nitrobenzamide;hydrochloride is Cl.NCC1CCCC1NC(=O)c1cc(F)cc([N+](=O)[O-])c1N.
What is the InChIKey of 2-amino-N-[2-(aminomethyl)cyclopentyl]-5-fluoro-3-nitrobenzamide;hydrochloride?
The InChIKey is YHTKDTQIVUNUCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN4O3.ClH/c14-8-4-9(12(16)11(5-8)18(20)21)13(19)17-10-3-1-2-7(10)6-15;/h4-5,7,10H,1-3,6,15-16H2,(H,17,19);1H.
What are the key properties of 2-amino-N-[2-(aminomethyl)cyclopentyl]-5-fluoro-3-nitrobenzamide;hydrochloride?
2-amino-N-[2-(aminomethyl)cyclopentyl]-5-fluoro-3-nitrobenzamide;hydrochloride has a molecular weight of 332.76 g/mol, XLogP of 1.60, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[2-(aminomethyl)cyclopentyl]-5-fluoro-3-nitrobenzamide;hydrochloride is sourced from PubChem (CID 119602993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).