N-[(4-butan-2-ylphenyl)-(5-chlorothiophen-2-yl)methyl]ethanamine

C17H22ClNS — CID 63507930

IUPACN-[(4-butan-2-ylphenyl)-(5-chlorothiophen-2-yl)methyl]ethanamine
SMILESCCNC(c1ccc(C(C)CC)cc1)c1ccc(Cl)s1
InChIInChI=1S/C17H22ClNS/c1-4-12(3)13-6-8-14(9-7-13)17(19-5-2)15-10-11-16(18)20-15/h6-12,17,19H,4-5H2,1-3H3
InChIKeyWJEIRBBSTJGVLN-UHFFFAOYSA-N
MW307.89 g/mol
LogP5.61
Rot. Bonds6

About N-[(4-butan-2-ylphenyl)-(5-chlorothiophen-2-yl)methyl]ethanamine

N-[(4-butan-2-ylphenyl)-(5-chlorothiophen-2-yl)methyl]ethanamine (PubChem CID 63507930) has the molecular formula C17H22ClNS and a molecular weight of 307.89 g/mol. Its IUPAC name is N-[(4-butan-2-ylphenyl)-(5-chlorothiophen-2-yl)methyl]ethanamine.

Molecular Properties

Compound NameN-[(4-butan-2-ylphenyl)-(5-chlorothiophen-2-yl)methyl]ethanamine
PubChem CID63507930
Molecular FormulaC17H22ClNS
Molecular Weight307.89 g/mol
Exact Mass307.12
IUPAC NameN-[(4-butan-2-ylphenyl)-(5-chlorothiophen-2-yl)methyl]ethanamine
SMILESCCNC(c1ccc(C(C)CC)cc1)c1ccc(Cl)s1
InChIInChI=1S/C17H22ClNS/c1-4-12(3)13-6-8-14(9-7-13)17(19-5-2)15-10-11-16(18)20-15/h6-12,17,19H,4-5H2,1-3H3
InChIKeyWJEIRBBSTJGVLN-UHFFFAOYSA-N
XLogP5.61
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 ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(5-chlorothiophen-2-yl)-(3,5-dichlorophenyl)methyl]ethanamine
CID 43492083
N-[(5-chlorothiophen-2-yl)-(4-fluoro-3-methoxyphenyl)methyl]ethanamine
CID 81283886
N-[(5-chlorothiophen-2-yl)-quinolin-6-ylmethyl]ethanamine
CID 78917810
N-[(5-chlorothiophen-2-yl)-thiophen-2-ylmethyl]ethanamine
CID 43491982
N-[(2-chloro-4,5-dimethylphenyl)-(5-chlorothiophen-2-yl)methyl]ethanamine
CID 115483998
4-[(5-chlorothiophen-2-yl)-(propylamino)methyl]-N,N-dimethylaniline
CID 105173433
1-(4-butan-2-ylphenyl)-N-methyl-1-(5-methylthiophen-2-yl)methanamine
CID 43483023
2-(4-butan-2-ylphenoxy)-2-(5-chlorothiophen-2-yl)ethanamine
CID 107663951
N-[(4-chloro-2-fluorophenyl)-(5-chlorothiophen-2-yl)methyl]ethanamine
CID 43492027
N-[(2-bromofuran-3-yl)-(5-chlorothiophen-2-yl)methyl]ethanamine
CID 106851640
4-butan-2-yl-N-[(5-chlorothiophen-2-yl)methyl]aniline
CID 43230074
N-[(4-butan-2-ylphenyl)-(5-iodothiophen-3-yl)methyl]ethanamine
CID 79693011

Frequently Asked Questions

What is the IUPAC name of N-[(4-butan-2-ylphenyl)-(5-chlorothiophen-2-yl)methyl]ethanamine?
The IUPAC name of N-[(4-butan-2-ylphenyl)-(5-chlorothiophen-2-yl)methyl]ethanamine (CID 63507930) is N-[(4-butan-2-ylphenyl)-(5-chlorothiophen-2-yl)methyl]ethanamine.
What is the SMILES notation for N-[(4-butan-2-ylphenyl)-(5-chlorothiophen-2-yl)methyl]ethanamine?
The canonical SMILES for N-[(4-butan-2-ylphenyl)-(5-chlorothiophen-2-yl)methyl]ethanamine is CCNC(c1ccc(C(C)CC)cc1)c1ccc(Cl)s1.
What is the InChIKey of N-[(4-butan-2-ylphenyl)-(5-chlorothiophen-2-yl)methyl]ethanamine?
The InChIKey is WJEIRBBSTJGVLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClNS/c1-4-12(3)13-6-8-14(9-7-13)17(19-5-2)15-10-11-16(18)20-15/h6-12,17,19H,4-5H2,1-3H3.
What are the key properties of N-[(4-butan-2-ylphenyl)-(5-chlorothiophen-2-yl)methyl]ethanamine?
N-[(4-butan-2-ylphenyl)-(5-chlorothiophen-2-yl)methyl]ethanamine has a molecular weight of 307.89 g/mol, XLogP of 5.61, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-butan-2-ylphenyl)-(5-chlorothiophen-2-yl)methyl]ethanamine is sourced from PubChem (CID 63507930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).