N-[(3-chloro-4-methylthiophen-2-yl)-(4-ethoxyphenyl)methyl]propan-1-amine

C17H22ClNOS — CID 103400889

IUPACN-[(3-chloro-4-methylthiophen-2-yl)-(4-ethoxyphenyl)methyl]propan-1-amine
SMILESCCCNC(c1ccc(OCC)cc1)c1scc(C)c1Cl
InChIInChI=1S/C17H22ClNOS/c1-4-10-19-16(17-15(18)12(3)11-21-17)13-6-8-14(9-7-13)20-5-2/h6-9,11,16,19H,4-5,10H2,1-3H3
InChIKeyTVPMJGSDUKPNBB-UHFFFAOYSA-N
MW323.89 g/mol
LogP5.20
Rot. Bonds7

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

N-[(3-chloro-4-methylthiophen-2-yl)-(4-ethoxyphenyl)methyl]propan-1-amine (PubChem CID 103400889) 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)-(4-ethoxyphenyl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[(3-chloro-4-methylthiophen-2-yl)-(4-ethoxyphenyl)methyl]propan-1-amine
PubChem CID103400889
Molecular FormulaC17H22ClNOS
Molecular Weight323.89 g/mol
Exact Mass323.11
IUPAC NameN-[(3-chloro-4-methylthiophen-2-yl)-(4-ethoxyphenyl)methyl]propan-1-amine
SMILESCCCNC(c1ccc(OCC)cc1)c1scc(C)c1Cl
InChIInChI=1S/C17H22ClNOS/c1-4-10-19-16(17-15(18)12(3)11-21-17)13-6-8-14(9-7-13)20-5-2/h6-9,11,16,19H,4-5,10H2,1-3H3
InChIKeyTVPMJGSDUKPNBB-UHFFFAOYSA-N
XLogP5.20
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
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

N-[(3-bromo-4-methoxyphenyl)-(3-chloro-4-methylthiophen-2-yl)methyl]propan-1-amine
CID 103400867
N-[(3-chloro-4-methylthiophen-2-yl)-(4-chlorophenyl)methyl]ethanamine
CID 103400778
N-[(3-chloro-4-methylthiophen-2-yl)-(4-propylphenyl)methyl]ethanamine
CID 103400826
N-[(3-chloro-4-methylthiophen-2-yl)-naphthalen-2-ylmethyl]ethanamine
CID 103405840
N-[(3-chloro-4-methylthiophen-2-yl)-(2-fluoro-5-methylphenyl)methyl]propan-1-amine
CID 103405902
N-[(3-chloro-4-methylthiophen-2-yl)-(1-ethylpyrazol-4-yl)methyl]propan-1-amine
CID 103405377
N-[1-(3-chloro-4-methylthiophen-2-yl)-2-ethoxyethyl]propan-1-amine
CID 103406671
N-[(4-ethoxyphenyl)-(5-methyl-3-pyridinyl)methyl]propan-1-amine
CID 105022903
1-(3-chloro-4-methylthiophen-2-yl)-2-methyl-N-propylbutan-1-amine
CID 103406873
N-[(3-bromo-4-ethoxyphenyl)-(3-chlorothiophen-2-yl)methyl]propan-1-amine
CID 104657711
N-[(3-chlorothiophen-2-yl)-phenylmethyl]propan-1-amine
CID 80529572
N-[(4-ethoxyphenyl)-(4-methyl-1,3-thiazol-5-yl)methyl]ethanamine
CID 105140832

Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-4-methylthiophen-2-yl)-(4-ethoxyphenyl)methyl]propan-1-amine?
The IUPAC name of N-[(3-chloro-4-methylthiophen-2-yl)-(4-ethoxyphenyl)methyl]propan-1-amine (CID 103400889) is N-[(3-chloro-4-methylthiophen-2-yl)-(4-ethoxyphenyl)methyl]propan-1-amine.
What is the SMILES notation for N-[(3-chloro-4-methylthiophen-2-yl)-(4-ethoxyphenyl)methyl]propan-1-amine?
The canonical SMILES for N-[(3-chloro-4-methylthiophen-2-yl)-(4-ethoxyphenyl)methyl]propan-1-amine is CCCNC(c1ccc(OCC)cc1)c1scc(C)c1Cl.
What is the InChIKey of N-[(3-chloro-4-methylthiophen-2-yl)-(4-ethoxyphenyl)methyl]propan-1-amine?
The InChIKey is TVPMJGSDUKPNBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClNOS/c1-4-10-19-16(17-15(18)12(3)11-21-17)13-6-8-14(9-7-13)20-5-2/h6-9,11,16,19H,4-5,10H2,1-3H3.
What are the key properties of N-[(3-chloro-4-methylthiophen-2-yl)-(4-ethoxyphenyl)methyl]propan-1-amine?
N-[(3-chloro-4-methylthiophen-2-yl)-(4-ethoxyphenyl)methyl]propan-1-amine has a molecular weight of 323.89 g/mol, XLogP of 5.20, 7 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)-(4-ethoxyphenyl)methyl]propan-1-amine is sourced from PubChem (CID 103400889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).