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

C14H19ClN2O2S — CID 103702417

IUPACN-[(4-chloro-3-nitrophenyl)methyl]-3-ethylsulfanylcyclopentan-1-amine
SMILESCCSC1CCC(NCc2ccc(Cl)c([N+](=O)[O-])c2)C1
InChIInChI=1S/C14H19ClN2O2S/c1-2-20-12-5-4-11(8-12)16-9-10-3-6-13(15)14(7-10)17(18)19/h3,6-7,11-12,16H,2,4-5,8-9H2,1H3
InChIKeyPRVDFAZFKBUPEO-UHFFFAOYSA-N
MW314.84 g/mol
LogP4.01
Rot. Bonds6

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

N-[(4-chloro-3-nitrophenyl)methyl]-3-ethylsulfanylcyclopentan-1-amine (PubChem CID 103702417) has the molecular formula C14H19ClN2O2S and a molecular weight of 314.84 g/mol. Its IUPAC name is N-[(4-chloro-3-nitrophenyl)methyl]-3-ethylsulfanylcyclopentan-1-amine.

Molecular Properties

Compound NameN-[(4-chloro-3-nitrophenyl)methyl]-3-ethylsulfanylcyclopentan-1-amine
PubChem CID103702417
Molecular FormulaC14H19ClN2O2S
Molecular Weight314.84 g/mol
Exact Mass314.09
IUPAC NameN-[(4-chloro-3-nitrophenyl)methyl]-3-ethylsulfanylcyclopentan-1-amine
SMILESCCSC1CCC(NCc2ccc(Cl)c([N+](=O)[O-])c2)C1
InChIInChI=1S/C14H19ClN2O2S/c1-2-20-12-5-4-11(8-12)16-9-10-3-6-13(15)14(7-10)17(18)19/h3,6-7,11-12,16H,2,4-5,8-9H2,1H3
InChIKeyPRVDFAZFKBUPEO-UHFFFAOYSA-N
XLogP4.01
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.84
LogP ≤ 54.01
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-ethylsulfanylcyclopentan-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-methylsulfanylcyclopentan-1-amine
CID 103701466
N-[(4-chloro-3-fluorophenyl)methyl]-3-ethylsulfanylcyclopentan-1-amine
CID 113243621
3-ethylsulfanyl-N-[(2-nitrophenyl)methyl]cyclopentan-1-amine
CID 103926221
4-chloro-N-(3-ethylsulfanylcyclopentyl)-3-nitrobenzamide
CID 103714414
N-[(3,4-difluorophenyl)methyl]-3-ethylsulfanylcyclopentan-1-amine
CID 103702377
3-ethylsulfanyl-N-(naphthalen-2-ylmethyl)cyclopentan-1-amine
CID 103702398
N-[(4-chloro-3-nitrophenyl)methyl]-1-cyclopropylpyrrolidin-3-amine
CID 78942716
N-[(4-chloro-3-nitrophenyl)methyl]-1-(2-methylcyclopropyl)methanamine
CID 115603094
N-[(4-chloro-3-nitrophenyl)methyl]-2-methyloxolan-3-amine
CID 82725055
3-ethylsulfanyl-N-[(3-fluoro-4-methoxyphenyl)methyl]cyclopentan-1-amine
CID 103702271
N-[(4-bromo-2-chlorophenyl)methyl]-3-ethylsulfanylcyclopentan-1-amine
CID 114122903
N-[(4-chloro-3-nitrophenyl)methyl]-3-ethylsulfanylpropan-1-amine
CID 114248129

Frequently Asked Questions

What is the IUPAC name of N-[(4-chloro-3-nitrophenyl)methyl]-3-ethylsulfanylcyclopentan-1-amine?
The IUPAC name of N-[(4-chloro-3-nitrophenyl)methyl]-3-ethylsulfanylcyclopentan-1-amine (CID 103702417) is N-[(4-chloro-3-nitrophenyl)methyl]-3-ethylsulfanylcyclopentan-1-amine.
What is the SMILES notation for N-[(4-chloro-3-nitrophenyl)methyl]-3-ethylsulfanylcyclopentan-1-amine?
The canonical SMILES for N-[(4-chloro-3-nitrophenyl)methyl]-3-ethylsulfanylcyclopentan-1-amine is CCSC1CCC(NCc2ccc(Cl)c([N+](=O)[O-])c2)C1.
What is the InChIKey of N-[(4-chloro-3-nitrophenyl)methyl]-3-ethylsulfanylcyclopentan-1-amine?
The InChIKey is PRVDFAZFKBUPEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClN2O2S/c1-2-20-12-5-4-11(8-12)16-9-10-3-6-13(15)14(7-10)17(18)19/h3,6-7,11-12,16H,2,4-5,8-9H2,1H3.
What are the key properties of N-[(4-chloro-3-nitrophenyl)methyl]-3-ethylsulfanylcyclopentan-1-amine?
N-[(4-chloro-3-nitrophenyl)methyl]-3-ethylsulfanylcyclopentan-1-amine has a molecular weight of 314.84 g/mol, XLogP of 4.01, 6 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-ethylsulfanylcyclopentan-1-amine is sourced from PubChem (CID 103702417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).