N-[1-[2-chloro-4-(2-methylthiophen-3-yl)phenyl]ethyl]propan-1-amine

C16H20ClNS — CID 102834411

IUPACN-[1-[2-chloro-4-(2-methylthiophen-3-yl)phenyl]ethyl]propan-1-amine
SMILESCCCNC(C)c1ccc(-c2ccsc2C)cc1Cl
InChIInChI=1S/C16H20ClNS/c1-4-8-18-11(2)14-6-5-13(10-16(14)17)15-7-9-19-12(15)3/h5-7,9-11,18H,4,8H2,1-3H3
InChIKeyBMDORSGCTAMERQ-UHFFFAOYSA-N
MW293.86 g/mol
LogP5.44
Rot. Bonds5

About N-[1-[2-chloro-4-(2-methylthiophen-3-yl)phenyl]ethyl]propan-1-amine

N-[1-[2-chloro-4-(2-methylthiophen-3-yl)phenyl]ethyl]propan-1-amine (PubChem CID 102834411) has the molecular formula C16H20ClNS and a molecular weight of 293.86 g/mol. Its IUPAC name is N-[1-[2-chloro-4-(2-methylthiophen-3-yl)phenyl]ethyl]propan-1-amine.

Molecular Properties

Compound NameN-[1-[2-chloro-4-(2-methylthiophen-3-yl)phenyl]ethyl]propan-1-amine
PubChem CID102834411
Molecular FormulaC16H20ClNS
Molecular Weight293.86 g/mol
Exact Mass293.10
IUPAC NameN-[1-[2-chloro-4-(2-methylthiophen-3-yl)phenyl]ethyl]propan-1-amine
SMILESCCCNC(C)c1ccc(-c2ccsc2C)cc1Cl
InChIInChI=1S/C16H20ClNS/c1-4-8-18-11(2)14-6-5-13(10-16(14)17)15-7-9-19-12(15)3/h5-7,9-11,18H,4,8H2,1-3H3
InChIKeyBMDORSGCTAMERQ-UHFFFAOYSA-N
XLogP5.44
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500293.86
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[1-[2-chloro-4-(2,4-difluorophenyl)phenyl]ethyl]propan-1-amine
CID 82772125
N-[1-[2-chloro-4-(2-methoxyphenyl)phenyl]ethyl]propan-1-amine
CID 82771994
N-[1-[2-chloro-4-(2,3-difluorophenyl)phenyl]ethyl]propan-1-amine
CID 82772141
N-[1-[2-chloro-4-(3,5-difluorophenyl)phenyl]ethyl]propan-1-amine
CID 82771991
N-[1-[4-(3-bromo-2-fluorophenyl)-2-chlorophenyl]ethyl]propan-1-amine
CID 106646413
N-[1-[2-chloro-4-(1-propylimidazol-2-yl)phenyl]ethyl]propan-1-amine
CID 82772140
N-[(2-chloro-4-methylphenyl)-(2-methylthiophen-3-yl)methyl]propan-1-amine
CID 106858921
N-[1-[2-(3-chloro-4-fluorophenyl)phenyl]ethyl]propan-1-amine
CID 115504412
1-[2-chloro-4-(2,4,6-trimethylphenyl)phenyl]-N-ethylethanamine
CID 82772280
1-[2-chloro-4-(4-fluoro-2-methylphenyl)phenyl]-N-ethylethanamine
CID 82783028
1-[2-chloro-4-(2-chloro-4-fluorophenyl)phenyl]-N-ethylethanamine
CID 82782480
1-(2-chloro-4-phenylphenyl)-N-ethylethanamine
CID 82782215

Frequently Asked Questions

What is the IUPAC name of N-[1-[2-chloro-4-(2-methylthiophen-3-yl)phenyl]ethyl]propan-1-amine?
The IUPAC name of N-[1-[2-chloro-4-(2-methylthiophen-3-yl)phenyl]ethyl]propan-1-amine (CID 102834411) is N-[1-[2-chloro-4-(2-methylthiophen-3-yl)phenyl]ethyl]propan-1-amine.
What is the SMILES notation for N-[1-[2-chloro-4-(2-methylthiophen-3-yl)phenyl]ethyl]propan-1-amine?
The canonical SMILES for N-[1-[2-chloro-4-(2-methylthiophen-3-yl)phenyl]ethyl]propan-1-amine is CCCNC(C)c1ccc(-c2ccsc2C)cc1Cl.
What is the InChIKey of N-[1-[2-chloro-4-(2-methylthiophen-3-yl)phenyl]ethyl]propan-1-amine?
The InChIKey is BMDORSGCTAMERQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClNS/c1-4-8-18-11(2)14-6-5-13(10-16(14)17)15-7-9-19-12(15)3/h5-7,9-11,18H,4,8H2,1-3H3.
What are the key properties of N-[1-[2-chloro-4-(2-methylthiophen-3-yl)phenyl]ethyl]propan-1-amine?
N-[1-[2-chloro-4-(2-methylthiophen-3-yl)phenyl]ethyl]propan-1-amine has a molecular weight of 293.86 g/mol, XLogP of 5.44, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-chloro-4-(2-methylthiophen-3-yl)phenyl]ethyl]propan-1-amine is sourced from PubChem (CID 102834411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).