1-(3-chlorothiophen-2-yl)-N-methyl-1-(2,3,4,5,6-pentamethylphenyl)methanamine

C17H22ClNS — CID 80644377

IUPAC1-(3-chlorothiophen-2-yl)-N-methyl-1-(2,3,4,5,6-pentamethylphenyl)methanamine
SMILESCNC(c1sccc1Cl)c1c(C)c(C)c(C)c(C)c1C
InChIInChI=1S/C17H22ClNS/c1-9-10(2)12(4)15(13(5)11(9)3)16(19-6)17-14(18)7-8-20-17/h7-8,16,19H,1-6H3
InChIKeyIHNSJRQXSFWUBP-UHFFFAOYSA-N
MW307.89 g/mol
LogP5.25
Rot. Bonds3

About 1-(3-chlorothiophen-2-yl)-N-methyl-1-(2,3,4,5,6-pentamethylphenyl)methanamine

1-(3-chlorothiophen-2-yl)-N-methyl-1-(2,3,4,5,6-pentamethylphenyl)methanamine (PubChem CID 80644377) has the molecular formula C17H22ClNS and a molecular weight of 307.89 g/mol. Its IUPAC name is 1-(3-chlorothiophen-2-yl)-N-methyl-1-(2,3,4,5,6-pentamethylphenyl)methanamine.

Molecular Properties

Compound Name1-(3-chlorothiophen-2-yl)-N-methyl-1-(2,3,4,5,6-pentamethylphenyl)methanamine
PubChem CID80644377
Molecular FormulaC17H22ClNS
Molecular Weight307.89 g/mol
Exact Mass307.12
IUPAC Name1-(3-chlorothiophen-2-yl)-N-methyl-1-(2,3,4,5,6-pentamethylphenyl)methanamine
SMILESCNC(c1sccc1Cl)c1c(C)c(C)c(C)c(C)c1C
InChIInChI=1S/C17H22ClNS/c1-9-10(2)12(4)15(13(5)11(9)3)16(19-6)17-14(18)7-8-20-17/h7-8,16,19H,1-6H3
InChIKeyIHNSJRQXSFWUBP-UHFFFAOYSA-N
XLogP5.25
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500307.89
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(3-chlorothiophen-2-yl)-N-methyl-1-(2,4,5-trimethylfuran-3-yl)methanamine
CID 80528964
1-(3-chlorothiophen-2-yl)-N-methyl-1-thiophen-2-ylmethanamine
CID 80528883
1-(3-chlorothiophen-2-yl)-N-methyl-1-(5-methylpyrimidin-2-yl)methanamine
CID 107360106
1-(3-chlorothiophen-2-yl)-N-methyl-1-(2-methylpyrimidin-4-yl)methanamine
CID 107360093
1-(3-chlorothiophen-2-yl)-1-(2-fluoro-4-methylphenyl)-N-methylmethanamine
CID 80529274
1-(3-chlorothiophen-2-yl)-N-methyl-1-(2-methylsulfanylphenyl)methanamine
CID 80529098
1-(4-bromo-3-chlorophenyl)-1-(3-chlorothiophen-2-yl)-N-methylmethanamine
CID 81291392
1-(3-chlorothiophen-2-yl)-N-methyl-1-[2-methyl-4-(trifluoromethyl)phenyl]methanamine
CID 102757874
1-(3-chlorothiophen-2-yl)-1-(4-methoxythiophen-2-yl)-N-methylmethanamine
CID 81122131
1-(3-chlorothiophen-2-yl)-1-(5-fluoro-2-pyridinyl)-N-methylmethanamine
CID 107359992
1-(3-chlorothiophen-2-yl)-N-methyl-1-(3,4,5-trimethoxyphenyl)methanamine
CID 80529095
N-[(3-chlorothiophen-2-yl)-(2,4,5-trimethylfuran-3-yl)methyl]ethanamine
CID 80529030

Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorothiophen-2-yl)-N-methyl-1-(2,3,4,5,6-pentamethylphenyl)methanamine?
The IUPAC name of 1-(3-chlorothiophen-2-yl)-N-methyl-1-(2,3,4,5,6-pentamethylphenyl)methanamine (CID 80644377) is 1-(3-chlorothiophen-2-yl)-N-methyl-1-(2,3,4,5,6-pentamethylphenyl)methanamine.
What is the SMILES notation for 1-(3-chlorothiophen-2-yl)-N-methyl-1-(2,3,4,5,6-pentamethylphenyl)methanamine?
The canonical SMILES for 1-(3-chlorothiophen-2-yl)-N-methyl-1-(2,3,4,5,6-pentamethylphenyl)methanamine is CNC(c1sccc1Cl)c1c(C)c(C)c(C)c(C)c1C.
What is the InChIKey of 1-(3-chlorothiophen-2-yl)-N-methyl-1-(2,3,4,5,6-pentamethylphenyl)methanamine?
The InChIKey is IHNSJRQXSFWUBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClNS/c1-9-10(2)12(4)15(13(5)11(9)3)16(19-6)17-14(18)7-8-20-17/h7-8,16,19H,1-6H3.
What are the key properties of 1-(3-chlorothiophen-2-yl)-N-methyl-1-(2,3,4,5,6-pentamethylphenyl)methanamine?
1-(3-chlorothiophen-2-yl)-N-methyl-1-(2,3,4,5,6-pentamethylphenyl)methanamine has a molecular weight of 307.89 g/mol, XLogP of 5.25, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorothiophen-2-yl)-N-methyl-1-(2,3,4,5,6-pentamethylphenyl)methanamine is sourced from PubChem (CID 80644377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).