N-[(2-chloro-3,4-dimethoxyphenyl)methyl]-3-methylsulfanylcyclopentan-1-amine

C15H22ClNO2S — CID 103701328

IUPACN-[(2-chloro-3,4-dimethoxyphenyl)methyl]-3-methylsulfanylcyclopentan-1-amine
SMILESCOc1ccc(CNC2CCC(SC)C2)c(Cl)c1OC
InChIInChI=1S/C15H22ClNO2S/c1-18-13-7-4-10(14(16)15(13)19-2)9-17-11-5-6-12(8-11)20-3/h4,7,11-12,17H,5-6,8-9H2,1-3H3
InChIKeyUEMWFSFJPUYWNZ-UHFFFAOYSA-N
MW315.87 g/mol
LogP3.73
Rot. Bonds6

About N-[(2-chloro-3,4-dimethoxyphenyl)methyl]-3-methylsulfanylcyclopentan-1-amine

N-[(2-chloro-3,4-dimethoxyphenyl)methyl]-3-methylsulfanylcyclopentan-1-amine (PubChem CID 103701328) has the molecular formula C15H22ClNO2S and a molecular weight of 315.87 g/mol. Its IUPAC name is N-[(2-chloro-3,4-dimethoxyphenyl)methyl]-3-methylsulfanylcyclopentan-1-amine.

Molecular Properties

Compound NameN-[(2-chloro-3,4-dimethoxyphenyl)methyl]-3-methylsulfanylcyclopentan-1-amine
PubChem CID103701328
Molecular FormulaC15H22ClNO2S
Molecular Weight315.87 g/mol
Exact Mass315.11
IUPAC NameN-[(2-chloro-3,4-dimethoxyphenyl)methyl]-3-methylsulfanylcyclopentan-1-amine
SMILESCOc1ccc(CNC2CCC(SC)C2)c(Cl)c1OC
InChIInChI=1S/C15H22ClNO2S/c1-18-13-7-4-10(14(16)15(13)19-2)9-17-11-5-6-12(8-11)20-3/h4,7,11-12,17H,5-6,8-9H2,1-3H3
InChIKeyUEMWFSFJPUYWNZ-UHFFFAOYSA-N
XLogP3.73
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.87
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(2-chloro-3,4-dimethoxyphenyl)methyl]cyclooctanamine
CID 63626731
cis-(1R,2S)-2-[(2-chloro-3,4-dimethoxyphenyl)methylamino]cyclohexan-1-ol
CID 124555929
N-[(4-chloro-2-methylphenyl)methyl]-3-methylsulfanylcyclopentan-1-amine
CID 104854276
N-[[2-(methoxymethyl)phenyl]methyl]-3-methylsulfanylcyclopentan-1-amine
CID 114122843
N-[(2-chloro-3,4-dimethoxyphenyl)methyl]-2-methylcyclopentan-1-amine
CID 55249228
N-[(2-chloro-3,4-dimethoxyphenyl)methyl]-2,3-dimethylcyclopentan-1-amine
CID 64909729
N-[(4-bromo-2-chlorophenyl)methyl]-3-methylsulfanylcyclopentan-1-amine
CID 103701411
1-(2-chloro-3,4-dimethoxyphenyl)-N-methylmethanamine
CID 63626727
N-[(2-chloro-3,4-dimethoxyphenyl)methyl]-2-phenylcyclopropan-1-amine
CID 66629200
(1R)-N-[(2-chloro-3,4-dimethoxyphenyl)methyl]-1-cyclopentylethanamine
CID 81394276
methyl 3-[[(3-methylsulfanylcyclopentyl)amino]methyl]furan-2-carboxylate
CID 113352461
(1R)-N-[(2-chloro-3,4-dimethoxyphenyl)methyl]-1-cyclohexylethanamine
CID 81388553

Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-3,4-dimethoxyphenyl)methyl]-3-methylsulfanylcyclopentan-1-amine?
The IUPAC name of N-[(2-chloro-3,4-dimethoxyphenyl)methyl]-3-methylsulfanylcyclopentan-1-amine (CID 103701328) is N-[(2-chloro-3,4-dimethoxyphenyl)methyl]-3-methylsulfanylcyclopentan-1-amine.
What is the SMILES notation for N-[(2-chloro-3,4-dimethoxyphenyl)methyl]-3-methylsulfanylcyclopentan-1-amine?
The canonical SMILES for N-[(2-chloro-3,4-dimethoxyphenyl)methyl]-3-methylsulfanylcyclopentan-1-amine is COc1ccc(CNC2CCC(SC)C2)c(Cl)c1OC.
What is the InChIKey of N-[(2-chloro-3,4-dimethoxyphenyl)methyl]-3-methylsulfanylcyclopentan-1-amine?
The InChIKey is UEMWFSFJPUYWNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22ClNO2S/c1-18-13-7-4-10(14(16)15(13)19-2)9-17-11-5-6-12(8-11)20-3/h4,7,11-12,17H,5-6,8-9H2,1-3H3.
What are the key properties of N-[(2-chloro-3,4-dimethoxyphenyl)methyl]-3-methylsulfanylcyclopentan-1-amine?
N-[(2-chloro-3,4-dimethoxyphenyl)methyl]-3-methylsulfanylcyclopentan-1-amine has a molecular weight of 315.87 g/mol, XLogP of 3.73, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chloro-3,4-dimethoxyphenyl)methyl]-3-methylsulfanylcyclopentan-1-amine is sourced from PubChem (CID 103701328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).