N-[(4-chloro-3-nitrophenyl)methyl]-3-methylsulfanylcyclopentan-1-amine

C13H17ClN2O2S — CID 103701466

IUPACN-[(4-chloro-3-nitrophenyl)methyl]-3-methylsulfanylcyclopentan-1-amine
SMILESCSC1CCC(NCc2ccc(Cl)c([N+](=O)[O-])c2)C1
InChIInChI=1S/C13H17ClN2O2S/c1-19-11-4-3-10(7-11)15-8-9-2-5-12(14)13(6-9)16(17)18/h2,5-6,10-11,15H,3-4,7-8H2,1H3
InChIKeyRQRQKPHNCQYPAE-UHFFFAOYSA-N
MW300.81 g/mol
LogP3.62
Rot. Bonds5

About N-[(4-chloro-3-nitrophenyl)methyl]-3-methylsulfanylcyclopentan-1-amine

N-[(4-chloro-3-nitrophenyl)methyl]-3-methylsulfanylcyclopentan-1-amine (PubChem CID 103701466) has the molecular formula C13H17ClN2O2S and a molecular weight of 300.81 g/mol. Its IUPAC name is N-[(4-chloro-3-nitrophenyl)methyl]-3-methylsulfanylcyclopentan-1-amine.

Molecular Properties

Compound NameN-[(4-chloro-3-nitrophenyl)methyl]-3-methylsulfanylcyclopentan-1-amine
PubChem CID103701466
Molecular FormulaC13H17ClN2O2S
Molecular Weight300.81 g/mol
Exact Mass300.07
IUPAC NameN-[(4-chloro-3-nitrophenyl)methyl]-3-methylsulfanylcyclopentan-1-amine
SMILESCSC1CCC(NCc2ccc(Cl)c([N+](=O)[O-])c2)C1
InChIInChI=1S/C13H17ClN2O2S/c1-19-11-4-3-10(7-11)15-8-9-2-5-12(14)13(6-9)16(17)18/h2,5-6,10-11,15H,3-4,7-8H2,1H3
InChIKeyRQRQKPHNCQYPAE-UHFFFAOYSA-N
XLogP3.62
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.81
LogP ≤ 53.62
H-Bond Donors ≤ 51
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'}

Analyze N-[(4-chloro-3-nitrophenyl)methyl]-3-methylsulfanylcyclopentan-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(4-chloro-3-nitrophenyl)methyl]-3-ethylsulfanylcyclopentan-1-amine
CID 103702417
3-methylsulfanyl-N-[(2-nitrophenyl)methyl]cyclopentan-1-amine
CID 103926173
N-[(4-chloro-3-nitrophenyl)methyl]-1-cyclopropylpyrrolidin-3-amine
CID 78942716
N-[(4-chloro-3-nitrophenyl)methyl]-2-methyloxolan-3-amine
CID 82725055
N-[(6-chloro-3-pyridinyl)methyl]-3-methylsulfanylcyclopentan-1-amine
CID 115683740
N-[(3-chloro-4-methylphenyl)methyl]-3-methylsulfanylcyclohexan-1-amine
CID 114122241
N-[(5-bromo-2-nitrophenyl)methyl]-3-methylsulfanylcyclohexan-1-amine
CID 103859113
4-[[(3-methylsulfanylcyclopentyl)amino]methyl]phenol
CID 103953607
N-[(4-chloro-3-nitrophenyl)methyl]-1-(2-methylcyclopropyl)methanamine
CID 115603094
N-[(4-tert-butylphenyl)methyl]-3-methylsulfanylcyclopentan-1-amine
CID 103701416
2-[[3-[(4-chloro-3-nitrophenyl)methylamino]cyclobutyl]-(cyclopropylmethyl)amino]acetic acid
CID 122041557
N-[(4-chloro-3-nitrophenyl)methyl]-2-cyclopropyloxolan-3-amine
CID 103864509

Frequently Asked Questions

What is the IUPAC name of N-[(4-chloro-3-nitrophenyl)methyl]-3-methylsulfanylcyclopentan-1-amine?
The IUPAC name of N-[(4-chloro-3-nitrophenyl)methyl]-3-methylsulfanylcyclopentan-1-amine (CID 103701466) is N-[(4-chloro-3-nitrophenyl)methyl]-3-methylsulfanylcyclopentan-1-amine.
What is the SMILES notation for N-[(4-chloro-3-nitrophenyl)methyl]-3-methylsulfanylcyclopentan-1-amine?
The canonical SMILES for N-[(4-chloro-3-nitrophenyl)methyl]-3-methylsulfanylcyclopentan-1-amine is CSC1CCC(NCc2ccc(Cl)c([N+](=O)[O-])c2)C1.
What is the InChIKey of N-[(4-chloro-3-nitrophenyl)methyl]-3-methylsulfanylcyclopentan-1-amine?
The InChIKey is RQRQKPHNCQYPAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2O2S/c1-19-11-4-3-10(7-11)15-8-9-2-5-12(14)13(6-9)16(17)18/h2,5-6,10-11,15H,3-4,7-8H2,1H3.
What are the key properties of N-[(4-chloro-3-nitrophenyl)methyl]-3-methylsulfanylcyclopentan-1-amine?
N-[(4-chloro-3-nitrophenyl)methyl]-3-methylsulfanylcyclopentan-1-amine has a molecular weight of 300.81 g/mol, XLogP of 3.62, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chloro-3-nitrophenyl)methyl]-3-methylsulfanylcyclopentan-1-amine is sourced from PubChem (CID 103701466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).