N-[(3-chloro-4-methylthiophen-2-yl)-(4-propylphenyl)methyl]ethanamine

C17H22ClNS — CID 103400826

IUPACN-[(3-chloro-4-methylthiophen-2-yl)-(4-propylphenyl)methyl]ethanamine
SMILESCCCc1ccc(C(NCC)c2scc(C)c2Cl)cc1
InChIInChI=1S/C17H22ClNS/c1-4-6-13-7-9-14(10-8-13)16(19-5-2)17-15(18)12(3)11-20-17/h7-11,16,19H,4-6H2,1-3H3
InChIKeyIWPQRIBCMHHQPQ-UHFFFAOYSA-N
MW307.89 g/mol
LogP5.36
Rot. Bonds6

About N-[(3-chloro-4-methylthiophen-2-yl)-(4-propylphenyl)methyl]ethanamine

N-[(3-chloro-4-methylthiophen-2-yl)-(4-propylphenyl)methyl]ethanamine (PubChem CID 103400826) has the molecular formula C17H22ClNS and a molecular weight of 307.89 g/mol. Its IUPAC name is N-[(3-chloro-4-methylthiophen-2-yl)-(4-propylphenyl)methyl]ethanamine.

Molecular Properties

Compound NameN-[(3-chloro-4-methylthiophen-2-yl)-(4-propylphenyl)methyl]ethanamine
PubChem CID103400826
Molecular FormulaC17H22ClNS
Molecular Weight307.89 g/mol
Exact Mass307.12
IUPAC NameN-[(3-chloro-4-methylthiophen-2-yl)-(4-propylphenyl)methyl]ethanamine
SMILESCCCc1ccc(C(NCC)c2scc(C)c2Cl)cc1
InChIInChI=1S/C17H22ClNS/c1-4-6-13-7-9-14(10-8-13)16(19-5-2)17-15(18)12(3)11-20-17/h7-11,16,19H,4-6H2,1-3H3
InChIKeyIWPQRIBCMHHQPQ-UHFFFAOYSA-N
XLogP5.36
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500307.89
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(3-chloro-4-methylthiophen-2-yl)-(4-chlorophenyl)methyl]ethanamine
CID 103400778
N-[(3-chloro-4-methylthiophen-2-yl)-naphthalen-2-ylmethyl]ethanamine
CID 103405840
N-[(3-chloro-4-methylthiophen-2-yl)-(4-ethoxyphenyl)methyl]propan-1-amine
CID 103400889
N-[(3-chloro-4-methylthiophen-2-yl)-(2,5-diethylphenyl)methyl]ethanamine
CID 103401153
N-[(3-chloro-4-methylphenyl)-(4-propylphenyl)methyl]ethanamine
CID 63508480
5-[(3-chloro-4-methylthiophen-2-yl)-(ethylamino)methyl]-1,3-dihydrobenzimidazol-2-one
CID 103400805
N-[(3-chlorothiophen-2-yl)-(4-propylphenyl)methyl]propan-1-amine
CID 80644875
N-[(3-chloro-4-methylthiophen-2-yl)-(3-propan-2-yloxyphenyl)methyl]ethanamine
CID 103406913
6-[(3-chloro-4-methylthiophen-2-yl)-(ethylamino)methyl]-3H-1,3-benzoxazol-2-one
CID 103400841
N-[(3-chloro-4-methylthiophen-2-yl)-(2-fluoro-5-methylphenyl)methyl]ethanamine
CID 103405896
N-[(4-propylphenyl)-thiophen-2-ylmethyl]ethanamine
CID 43393768
N-[(4-bromo-2,5-dimethylphenyl)-(3-chloro-4-methylthiophen-2-yl)methyl]ethanamine
CID 103401157

Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-4-methylthiophen-2-yl)-(4-propylphenyl)methyl]ethanamine?
The IUPAC name of N-[(3-chloro-4-methylthiophen-2-yl)-(4-propylphenyl)methyl]ethanamine (CID 103400826) is N-[(3-chloro-4-methylthiophen-2-yl)-(4-propylphenyl)methyl]ethanamine.
What is the SMILES notation for N-[(3-chloro-4-methylthiophen-2-yl)-(4-propylphenyl)methyl]ethanamine?
The canonical SMILES for N-[(3-chloro-4-methylthiophen-2-yl)-(4-propylphenyl)methyl]ethanamine is CCCc1ccc(C(NCC)c2scc(C)c2Cl)cc1.
What is the InChIKey of N-[(3-chloro-4-methylthiophen-2-yl)-(4-propylphenyl)methyl]ethanamine?
The InChIKey is IWPQRIBCMHHQPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClNS/c1-4-6-13-7-9-14(10-8-13)16(19-5-2)17-15(18)12(3)11-20-17/h7-11,16,19H,4-6H2,1-3H3.
What are the key properties of N-[(3-chloro-4-methylthiophen-2-yl)-(4-propylphenyl)methyl]ethanamine?
N-[(3-chloro-4-methylthiophen-2-yl)-(4-propylphenyl)methyl]ethanamine has a molecular weight of 307.89 g/mol, XLogP of 5.36, 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)-(4-propylphenyl)methyl]ethanamine is sourced from PubChem (CID 103400826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).