N-[(3-chloro-4-methylthiophen-2-yl)-(2,5-diethylphenyl)methyl]ethanamine

C18H24ClNS — CID 103401153

IUPACN-[(3-chloro-4-methylthiophen-2-yl)-(2,5-diethylphenyl)methyl]ethanamine
SMILESCCNC(c1cc(CC)ccc1CC)c1scc(C)c1Cl
InChIInChI=1S/C18H24ClNS/c1-5-13-8-9-14(6-2)15(10-13)17(20-7-3)18-16(19)12(4)11-21-18/h8-11,17,20H,5-7H2,1-4H3
InChIKeySCTKKJKSJWARDL-UHFFFAOYSA-N
MW321.92 g/mol
LogP5.53
Rot. Bonds6

About N-[(3-chloro-4-methylthiophen-2-yl)-(2,5-diethylphenyl)methyl]ethanamine

N-[(3-chloro-4-methylthiophen-2-yl)-(2,5-diethylphenyl)methyl]ethanamine (PubChem CID 103401153) has the molecular formula C18H24ClNS and a molecular weight of 321.92 g/mol. Its IUPAC name is N-[(3-chloro-4-methylthiophen-2-yl)-(2,5-diethylphenyl)methyl]ethanamine.

Molecular Properties

Compound NameN-[(3-chloro-4-methylthiophen-2-yl)-(2,5-diethylphenyl)methyl]ethanamine
PubChem CID103401153
Molecular FormulaC18H24ClNS
Molecular Weight321.92 g/mol
Exact Mass321.13
IUPAC NameN-[(3-chloro-4-methylthiophen-2-yl)-(2,5-diethylphenyl)methyl]ethanamine
SMILESCCNC(c1cc(CC)ccc1CC)c1scc(C)c1Cl
InChIInChI=1S/C18H24ClNS/c1-5-13-8-9-14(6-2)15(10-13)17(20-7-3)18-16(19)12(4)11-21-18/h8-11,17,20H,5-7H2,1-4H3
InChIKeySCTKKJKSJWARDL-UHFFFAOYSA-N
XLogP5.53
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500321.92
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(3-chlorothiophen-2-yl)-(2,5-diethylphenyl)methyl]ethanamine
CID 80645048
N-[(3-chloro-4-methylthiophen-2-yl)-(4-propylphenyl)methyl]ethanamine
CID 103400826
N-[(3-chloro-4-methylthiophen-2-yl)-(2-fluoro-5-methylphenyl)methyl]ethanamine
CID 103405896
N-[(5-bromothiophen-3-yl)-(2,5-diethylphenyl)methyl]ethanamine
CID 107961012
N-[(3-chloro-4-methylthiophen-2-yl)-(2,5-dibromo-4-methylphenyl)methyl]ethanamine
CID 103401324
N-[(4-bromo-2,5-dimethylphenyl)-(3-chloro-4-methylthiophen-2-yl)methyl]ethanamine
CID 103401157
N-[(3-chloro-4-methylthiophen-2-yl)-(4-chlorophenyl)methyl]ethanamine
CID 103400778
N-[(3-chloro-4-methylthiophen-2-yl)-(2-methoxy-5-methylphenyl)methyl]ethanamine
CID 103401002
N-[(5-bromo-2-ethoxyphenyl)-(3-chloro-4-methylthiophen-2-yl)methyl]ethanamine
CID 103400860
N-[(3-chloro-4-methylthiophen-2-yl)-naphthalen-2-ylmethyl]ethanamine
CID 103405840
N-[1-benzofuran-2-yl-(3-chloro-4-methylthiophen-2-yl)methyl]ethanamine
CID 103407408
N-[(3-chloro-4-methylthiophen-2-yl)-(3-propan-2-yloxyphenyl)methyl]ethanamine
CID 103406913

Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-4-methylthiophen-2-yl)-(2,5-diethylphenyl)methyl]ethanamine?
The IUPAC name of N-[(3-chloro-4-methylthiophen-2-yl)-(2,5-diethylphenyl)methyl]ethanamine (CID 103401153) is N-[(3-chloro-4-methylthiophen-2-yl)-(2,5-diethylphenyl)methyl]ethanamine.
What is the SMILES notation for N-[(3-chloro-4-methylthiophen-2-yl)-(2,5-diethylphenyl)methyl]ethanamine?
The canonical SMILES for N-[(3-chloro-4-methylthiophen-2-yl)-(2,5-diethylphenyl)methyl]ethanamine is CCNC(c1cc(CC)ccc1CC)c1scc(C)c1Cl.
What is the InChIKey of N-[(3-chloro-4-methylthiophen-2-yl)-(2,5-diethylphenyl)methyl]ethanamine?
The InChIKey is SCTKKJKSJWARDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24ClNS/c1-5-13-8-9-14(6-2)15(10-13)17(20-7-3)18-16(19)12(4)11-21-18/h8-11,17,20H,5-7H2,1-4H3.
What are the key properties of N-[(3-chloro-4-methylthiophen-2-yl)-(2,5-diethylphenyl)methyl]ethanamine?
N-[(3-chloro-4-methylthiophen-2-yl)-(2,5-diethylphenyl)methyl]ethanamine has a molecular weight of 321.92 g/mol, XLogP of 5.53, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chloro-4-methylthiophen-2-yl)-(2,5-diethylphenyl)methyl]ethanamine is sourced from PubChem (CID 103401153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).