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

C17H22ClNOS — CID 103406913

IUPACN-[(3-chloro-4-methylthiophen-2-yl)-(3-propan-2-yloxyphenyl)methyl]ethanamine
SMILESCCNC(c1cccc(OC(C)C)c1)c1scc(C)c1Cl
InChIInChI=1S/C17H22ClNOS/c1-5-19-16(17-15(18)12(4)10-21-17)13-7-6-8-14(9-13)20-11(2)3/h6-11,16,19H,5H2,1-4H3
InChIKeyKZVOMEWPMHDZHL-UHFFFAOYSA-N
MW323.89 g/mol
LogP5.20
Rot. Bonds6

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

N-[(3-chloro-4-methylthiophen-2-yl)-(3-propan-2-yloxyphenyl)methyl]ethanamine (PubChem CID 103406913) has the molecular formula C17H22ClNOS and a molecular weight of 323.89 g/mol. Its IUPAC name is N-[(3-chloro-4-methylthiophen-2-yl)-(3-propan-2-yloxyphenyl)methyl]ethanamine.

Molecular Properties

Compound NameN-[(3-chloro-4-methylthiophen-2-yl)-(3-propan-2-yloxyphenyl)methyl]ethanamine
PubChem CID103406913
Molecular FormulaC17H22ClNOS
Molecular Weight323.89 g/mol
Exact Mass323.11
IUPAC NameN-[(3-chloro-4-methylthiophen-2-yl)-(3-propan-2-yloxyphenyl)methyl]ethanamine
SMILESCCNC(c1cccc(OC(C)C)c1)c1scc(C)c1Cl
InChIInChI=1S/C17H22ClNOS/c1-5-19-16(17-15(18)12(4)10-21-17)13-7-6-8-14(9-13)20-11(2)3/h6-11,16,19H,5H2,1-4H3
InChIKeyKZVOMEWPMHDZHL-UHFFFAOYSA-N
XLogP5.20
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500323.89
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3-chloro-4-methylthiophen-2-yl)-N-methyl-1-(3-propan-2-yloxyphenyl)methanamine
CID 103406915
N-[(3-chloro-4-methylthiophen-2-yl)-naphthalen-2-ylmethyl]ethanamine
CID 103405840
N-[(3-chloro-4-methylthiophen-2-yl)-(4-chlorophenyl)methyl]ethanamine
CID 103400778
N-[(2-chlorofuran-3-yl)-(3-propan-2-yloxyphenyl)methyl]ethanamine
CID 106692753
[(3-chloro-4-methylthiophen-2-yl)-(3-methoxyphenyl)methyl]hydrazine
CID 103408381
N-[(3-chlorothiophen-2-yl)-[3-(difluoromethoxy)phenyl]methyl]ethanamine
CID 80528916
N-[(2-methylfuran-3-yl)-(3-propan-2-yloxyphenyl)methyl]ethanamine
CID 104790245
N-[(4-bromothiophen-3-yl)-(3-propan-2-yloxyphenyl)methyl]ethanamine
CID 105010681
N-[(3-chloro-4-methylthiophen-2-yl)-(4-propylphenyl)methyl]ethanamine
CID 103400826
N-[(3-chlorothiophen-2-yl)-(3-methoxyphenyl)methyl]ethanamine
CID 80529194
5-[(3-chloro-4-methylthiophen-2-yl)-(ethylamino)methyl]-1,3-dihydrobenzimidazol-2-one
CID 103400805
N-[(3-methoxyphenyl)-(3-methylthiophen-2-yl)methyl]ethanamine
CID 55007060

Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-4-methylthiophen-2-yl)-(3-propan-2-yloxyphenyl)methyl]ethanamine?
The IUPAC name of N-[(3-chloro-4-methylthiophen-2-yl)-(3-propan-2-yloxyphenyl)methyl]ethanamine (CID 103406913) is N-[(3-chloro-4-methylthiophen-2-yl)-(3-propan-2-yloxyphenyl)methyl]ethanamine.
What is the SMILES notation for N-[(3-chloro-4-methylthiophen-2-yl)-(3-propan-2-yloxyphenyl)methyl]ethanamine?
The canonical SMILES for N-[(3-chloro-4-methylthiophen-2-yl)-(3-propan-2-yloxyphenyl)methyl]ethanamine is CCNC(c1cccc(OC(C)C)c1)c1scc(C)c1Cl.
What is the InChIKey of N-[(3-chloro-4-methylthiophen-2-yl)-(3-propan-2-yloxyphenyl)methyl]ethanamine?
The InChIKey is KZVOMEWPMHDZHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClNOS/c1-5-19-16(17-15(18)12(4)10-21-17)13-7-6-8-14(9-13)20-11(2)3/h6-11,16,19H,5H2,1-4H3.
What are the key properties of N-[(3-chloro-4-methylthiophen-2-yl)-(3-propan-2-yloxyphenyl)methyl]ethanamine?
N-[(3-chloro-4-methylthiophen-2-yl)-(3-propan-2-yloxyphenyl)methyl]ethanamine has a molecular weight of 323.89 g/mol, XLogP of 5.20, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chloro-4-methylthiophen-2-yl)-(3-propan-2-yloxyphenyl)methyl]ethanamine is sourced from PubChem (CID 103406913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).