N-[(3-chlorothiophen-2-yl)-(2,5-dimethylthiophen-3-yl)methyl]ethanamine

C13H16ClNS2 — CID 80645044

IUPACN-[(3-chlorothiophen-2-yl)-(2,5-dimethylthiophen-3-yl)methyl]ethanamine
SMILESCCNC(c1cc(C)sc1C)c1sccc1Cl
InChIInChI=1S/C13H16ClNS2/c1-4-15-12(13-11(14)5-6-16-13)10-7-8(2)17-9(10)3/h5-7,12,15H,4H2,1-3H3
InChIKeyPKCIICVNYNIOFH-UHFFFAOYSA-N
MW285.87 g/mol
LogP4.78
Rot. Bonds4

About N-[(3-chlorothiophen-2-yl)-(2,5-dimethylthiophen-3-yl)methyl]ethanamine

N-[(3-chlorothiophen-2-yl)-(2,5-dimethylthiophen-3-yl)methyl]ethanamine (PubChem CID 80645044) has the molecular formula C13H16ClNS2 and a molecular weight of 285.87 g/mol. Its IUPAC name is N-[(3-chlorothiophen-2-yl)-(2,5-dimethylthiophen-3-yl)methyl]ethanamine.

Molecular Properties

Compound NameN-[(3-chlorothiophen-2-yl)-(2,5-dimethylthiophen-3-yl)methyl]ethanamine
PubChem CID80645044
Molecular FormulaC13H16ClNS2
Molecular Weight285.87 g/mol
Exact Mass285.04
IUPAC NameN-[(3-chlorothiophen-2-yl)-(2,5-dimethylthiophen-3-yl)methyl]ethanamine
SMILESCCNC(c1cc(C)sc1C)c1sccc1Cl
InChIInChI=1S/C13H16ClNS2/c1-4-15-12(13-11(14)5-6-16-13)10-7-8(2)17-9(10)3/h5-7,12,15H,4H2,1-3H3
InChIKeyPKCIICVNYNIOFH-UHFFFAOYSA-N
XLogP4.78
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.87
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(2,5-dichlorophenyl)-(2,5-dimethylthiophen-3-yl)methyl]ethanamine
CID 43491967
N-[(3-chlorothiophen-2-yl)-(2,3-difluoro-4-methylphenyl)methyl]ethanamine
CID 107515360
(3-chlorothiophen-2-yl)-(2,5-dimethylthiophen-3-yl)methanamine
CID 80645040
N-[(3-chlorothiophen-2-yl)-(2,5-difluorophenyl)methyl]ethanamine
CID 80644379
N-[(3-chlorothiophen-2-yl)-(2,4-dibromophenyl)methyl]ethanamine
CID 107947216
N-[(3-chlorothiophen-2-yl)-(2-ethoxy-5-methylphenyl)methyl]ethanamine
CID 80645264
N-[(3-chlorothiophen-2-yl)-(2,5-diethylphenyl)methyl]ethanamine
CID 80645048
N-[(2-bromo-5-fluorophenyl)-(3-chlorothiophen-2-yl)methyl]ethanamine
CID 80528998
N-[(3-chlorothiophen-2-yl)-(4,5-dibromothiophen-2-yl)methyl]ethanamine
CID 80536325
N-[(3-chlorothiophen-2-yl)-(2,3,4,5,6-pentafluorophenyl)methyl]ethanamine
CID 80529121
N-[(3-chlorothiophen-2-yl)-(5-ethylthiophen-2-yl)methyl]ethanamine
CID 80528946
N-[(3-chlorothiophen-2-yl)-(2,4,5-trimethylfuran-3-yl)methyl]ethanamine
CID 80529030

Frequently Asked Questions

What is the IUPAC name of N-[(3-chlorothiophen-2-yl)-(2,5-dimethylthiophen-3-yl)methyl]ethanamine?
The IUPAC name of N-[(3-chlorothiophen-2-yl)-(2,5-dimethylthiophen-3-yl)methyl]ethanamine (CID 80645044) is N-[(3-chlorothiophen-2-yl)-(2,5-dimethylthiophen-3-yl)methyl]ethanamine.
What is the SMILES notation for N-[(3-chlorothiophen-2-yl)-(2,5-dimethylthiophen-3-yl)methyl]ethanamine?
The canonical SMILES for N-[(3-chlorothiophen-2-yl)-(2,5-dimethylthiophen-3-yl)methyl]ethanamine is CCNC(c1cc(C)sc1C)c1sccc1Cl.
What is the InChIKey of N-[(3-chlorothiophen-2-yl)-(2,5-dimethylthiophen-3-yl)methyl]ethanamine?
The InChIKey is PKCIICVNYNIOFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNS2/c1-4-15-12(13-11(14)5-6-16-13)10-7-8(2)17-9(10)3/h5-7,12,15H,4H2,1-3H3.
What are the key properties of N-[(3-chlorothiophen-2-yl)-(2,5-dimethylthiophen-3-yl)methyl]ethanamine?
N-[(3-chlorothiophen-2-yl)-(2,5-dimethylthiophen-3-yl)methyl]ethanamine has a molecular weight of 285.87 g/mol, XLogP of 4.78, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chlorothiophen-2-yl)-(2,5-dimethylthiophen-3-yl)methyl]ethanamine is sourced from PubChem (CID 80645044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).