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

C17H22ClNOS — CID 102763929

IUPACN-[(5-chloro-4-methylthiophen-2-yl)-(3-propoxyphenyl)methyl]ethanamine
SMILESCCCOc1cccc(C(NCC)c2cc(C)c(Cl)s2)c1
InChIInChI=1S/C17H22ClNOS/c1-4-9-20-14-8-6-7-13(11-14)16(19-5-2)15-10-12(3)17(18)21-15/h6-8,10-11,16,19H,4-5,9H2,1-3H3
InChIKeyQMTXURUOJWFIGA-UHFFFAOYSA-N
MW323.89 g/mol
LogP5.20
Rot. Bonds7

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

N-[(5-chloro-4-methylthiophen-2-yl)-(3-propoxyphenyl)methyl]ethanamine (PubChem CID 102763929) has the molecular formula C17H22ClNOS and a molecular weight of 323.89 g/mol. Its IUPAC name is N-[(5-chloro-4-methylthiophen-2-yl)-(3-propoxyphenyl)methyl]ethanamine.

Molecular Properties

Compound NameN-[(5-chloro-4-methylthiophen-2-yl)-(3-propoxyphenyl)methyl]ethanamine
PubChem CID102763929
Molecular FormulaC17H22ClNOS
Molecular Weight323.89 g/mol
Exact Mass323.11
IUPAC NameN-[(5-chloro-4-methylthiophen-2-yl)-(3-propoxyphenyl)methyl]ethanamine
SMILESCCCOc1cccc(C(NCC)c2cc(C)c(Cl)s2)c1
InChIInChI=1S/C17H22ClNOS/c1-4-9-20-14-8-6-7-13(11-14)16(19-5-2)15-10-12(3)17(18)21-15/h6-8,10-11,16,19H,4-5,9H2,1-3H3
InChIKeyQMTXURUOJWFIGA-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

Analyze N-[(5-chloro-4-methylthiophen-2-yl)-(3-propoxyphenyl)methyl]ethanamine with MolForge

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Related Compounds

N-[(3-propoxyphenyl)-thiophen-2-ylmethyl]ethanamine
CID 62920874
N-[(3-methylphenyl)-(3-propoxyphenyl)methyl]ethanamine
CID 115790073
N-[phenyl-(3-propoxyphenyl)methyl]ethanamine
CID 62920706
N-[(5-chloro-4-methylthiophen-2-yl)-(3-methylphenyl)methyl]propan-1-amine
CID 102764197
N-[(2,5-dichlorothiophen-3-yl)-(3-ethoxyphenyl)methyl]ethanamine
CID 107968848
1-(3-chloro-4-methylphenyl)-N-methyl-1-(3-propoxyphenyl)methanamine
CID 107561661
N-[(2-bromo-3-methylphenyl)-(5-chloro-4-methylthiophen-2-yl)methyl]ethanamine
CID 107982142
(4-bromo-5-chlorothiophen-2-yl)-(3-propoxyphenyl)methanamine
CID 102828054
1-(4-chlorophenyl)-N-methyl-1-(3-propoxyphenyl)methanamine
CID 62919848
N-[(3-ethoxyphenyl)-thieno[3,2-b]thiophen-5-ylmethyl]ethanamine
CID 105022309
N-[(5-bromo-4-methylthiophen-2-yl)-(3-cyclopropyloxyphenyl)methyl]ethanamine
CID 105051665
N-[(2-bromophenyl)-(5-chloro-4-methylthiophen-2-yl)methyl]ethanamine
CID 102763887

Frequently Asked Questions

What is the IUPAC name of N-[(5-chloro-4-methylthiophen-2-yl)-(3-propoxyphenyl)methyl]ethanamine?
The IUPAC name of N-[(5-chloro-4-methylthiophen-2-yl)-(3-propoxyphenyl)methyl]ethanamine (CID 102763929) is N-[(5-chloro-4-methylthiophen-2-yl)-(3-propoxyphenyl)methyl]ethanamine.
What is the SMILES notation for N-[(5-chloro-4-methylthiophen-2-yl)-(3-propoxyphenyl)methyl]ethanamine?
The canonical SMILES for N-[(5-chloro-4-methylthiophen-2-yl)-(3-propoxyphenyl)methyl]ethanamine is CCCOc1cccc(C(NCC)c2cc(C)c(Cl)s2)c1.
What is the InChIKey of N-[(5-chloro-4-methylthiophen-2-yl)-(3-propoxyphenyl)methyl]ethanamine?
The InChIKey is QMTXURUOJWFIGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClNOS/c1-4-9-20-14-8-6-7-13(11-14)16(19-5-2)15-10-12(3)17(18)21-15/h6-8,10-11,16,19H,4-5,9H2,1-3H3.
What are the key properties of N-[(5-chloro-4-methylthiophen-2-yl)-(3-propoxyphenyl)methyl]ethanamine?
N-[(5-chloro-4-methylthiophen-2-yl)-(3-propoxyphenyl)methyl]ethanamine 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-[(5-chloro-4-methylthiophen-2-yl)-(3-propoxyphenyl)methyl]ethanamine is sourced from PubChem (CID 102763929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).