N-[[3-chloro-4-(3,4-dimethylphenyl)sulfanylphenyl]methyl]cyclopropanamine

C18H20ClNS — CID 81160769

IUPACN-[[3-chloro-4-(3,4-dimethylphenyl)sulfanylphenyl]methyl]cyclopropanamine
SMILESCc1ccc(Sc2ccc(CNC3CC3)cc2Cl)cc1C
InChIInChI=1S/C18H20ClNS/c1-12-3-7-16(9-13(12)2)21-18-8-4-14(10-17(18)19)11-20-15-5-6-15/h3-4,7-10,15,20H,5-6,11H2,1-2H3
InChIKeyNKELRMTUCCXZCM-UHFFFAOYSA-N
MW317.89 g/mol
LogP5.36
Rot. Bonds5

About N-[[3-chloro-4-(3,4-dimethylphenyl)sulfanylphenyl]methyl]cyclopropanamine

N-[[3-chloro-4-(3,4-dimethylphenyl)sulfanylphenyl]methyl]cyclopropanamine (PubChem CID 81160769) has the molecular formula C18H20ClNS and a molecular weight of 317.89 g/mol. Its IUPAC name is N-[[3-chloro-4-(3,4-dimethylphenyl)sulfanylphenyl]methyl]cyclopropanamine.

Molecular Properties

Compound NameN-[[3-chloro-4-(3,4-dimethylphenyl)sulfanylphenyl]methyl]cyclopropanamine
PubChem CID81160769
Molecular FormulaC18H20ClNS
Molecular Weight317.89 g/mol
Exact Mass317.10
IUPAC NameN-[[3-chloro-4-(3,4-dimethylphenyl)sulfanylphenyl]methyl]cyclopropanamine
SMILESCc1ccc(Sc2ccc(CNC3CC3)cc2Cl)cc1C
InChIInChI=1S/C18H20ClNS/c1-12-3-7-16(9-13(12)2)21-18-8-4-14(10-17(18)19)11-20-15-5-6-15/h3-4,7-10,15,20H,5-6,11H2,1-2H3
InChIKeyNKELRMTUCCXZCM-UHFFFAOYSA-N
XLogP5.36
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500317.89
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[[3-chloro-4-(3,4-dichlorophenyl)sulfanylphenyl]methyl]cyclopropanamine
CID 81160799
N-[[3-chloro-4-(3-methylphenyl)sulfanylphenyl]methyl]cyclopropanamine
CID 81159406
N-[[3-chloro-4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]methyl]cyclopropanamine
CID 81160780
N-[(3-chloro-4-pyridin-4-ylsulfanylphenyl)methyl]cyclopropanamine
CID 81158961
N-[[4-(3-bromophenyl)sulfanyl-3-chlorophenyl]methyl]cyclopropanamine
CID 81160108
N-[(3-chloro-4-methylphenyl)methyl]cyclohexanamine
CID 63195272
N-[[3-chloro-4-(2,4-difluorophenyl)sulfanylphenyl]methyl]cyclopropanamine
CID 81159829
N-[(3-chloro-4-methylphenyl)methyl]-1-methylpiperidin-4-amine
CID 106816236
N-[[4-(2,4-dimethylphenyl)sulfanyl-2-methylphenyl]methyl]cyclopropanamine
CID 63804914
N-[(4-methyl-3-propan-2-ylphenyl)methyl]cyclopropanamine
CID 105408787
N-[[3-(2-chloro-4,5-difluorophenyl)-4-methylphenyl]methyl]cyclopropanamine
CID 107476925
N-[(3,4-dimethylphenyl)methyl]piperidin-4-amine
CID 83706075

Frequently Asked Questions

What is the IUPAC name of N-[[3-chloro-4-(3,4-dimethylphenyl)sulfanylphenyl]methyl]cyclopropanamine?
The IUPAC name of N-[[3-chloro-4-(3,4-dimethylphenyl)sulfanylphenyl]methyl]cyclopropanamine (CID 81160769) is N-[[3-chloro-4-(3,4-dimethylphenyl)sulfanylphenyl]methyl]cyclopropanamine.
What is the SMILES notation for N-[[3-chloro-4-(3,4-dimethylphenyl)sulfanylphenyl]methyl]cyclopropanamine?
The canonical SMILES for N-[[3-chloro-4-(3,4-dimethylphenyl)sulfanylphenyl]methyl]cyclopropanamine is Cc1ccc(Sc2ccc(CNC3CC3)cc2Cl)cc1C.
What is the InChIKey of N-[[3-chloro-4-(3,4-dimethylphenyl)sulfanylphenyl]methyl]cyclopropanamine?
The InChIKey is NKELRMTUCCXZCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClNS/c1-12-3-7-16(9-13(12)2)21-18-8-4-14(10-17(18)19)11-20-15-5-6-15/h3-4,7-10,15,20H,5-6,11H2,1-2H3.
What are the key properties of N-[[3-chloro-4-(3,4-dimethylphenyl)sulfanylphenyl]methyl]cyclopropanamine?
N-[[3-chloro-4-(3,4-dimethylphenyl)sulfanylphenyl]methyl]cyclopropanamine has a molecular weight of 317.89 g/mol, XLogP of 5.36, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-chloro-4-(3,4-dimethylphenyl)sulfanylphenyl]methyl]cyclopropanamine is sourced from PubChem (CID 81160769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).