1-(5-chloro-4-methylthiophen-2-yl)-N-ethyl-3,5,5-trimethylhexan-1-amine

C16H28ClNS — CID 102763898

IUPAC1-(5-chloro-4-methylthiophen-2-yl)-N-ethyl-3,5,5-trimethylhexan-1-amine
SMILESCCNC(CC(C)CC(C)(C)C)c1cc(C)c(Cl)s1
InChIInChI=1S/C16H28ClNS/c1-7-18-13(8-11(2)10-16(4,5)6)14-9-12(3)15(17)19-14/h9,11,13,18H,7-8,10H2,1-6H3
InChIKeyIQNGLLAOVSBJAA-UHFFFAOYSA-N
MW301.93 g/mol
LogP5.82
Rot. Bonds6

About 1-(5-chloro-4-methylthiophen-2-yl)-N-ethyl-3,5,5-trimethylhexan-1-amine

1-(5-chloro-4-methylthiophen-2-yl)-N-ethyl-3,5,5-trimethylhexan-1-amine (PubChem CID 102763898) has the molecular formula C16H28ClNS and a molecular weight of 301.93 g/mol. Its IUPAC name is 1-(5-chloro-4-methylthiophen-2-yl)-N-ethyl-3,5,5-trimethylhexan-1-amine.

Molecular Properties

Compound Name1-(5-chloro-4-methylthiophen-2-yl)-N-ethyl-3,5,5-trimethylhexan-1-amine
PubChem CID102763898
Molecular FormulaC16H28ClNS
Molecular Weight301.93 g/mol
Exact Mass301.16
IUPAC Name1-(5-chloro-4-methylthiophen-2-yl)-N-ethyl-3,5,5-trimethylhexan-1-amine
SMILESCCNC(CC(C)CC(C)(C)C)c1cc(C)c(Cl)s1
InChIInChI=1S/C16H28ClNS/c1-7-18-13(8-11(2)10-16(4,5)6)14-9-12(3)15(17)19-14/h9,11,13,18H,7-8,10H2,1-6H3
InChIKeyIQNGLLAOVSBJAA-UHFFFAOYSA-N
XLogP5.82
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500301.93
LogP ≤ 55.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(4-bromo-5-chlorothiophen-2-yl)-N-ethyl-3,5,5-trimethylhexan-1-amine
CID 102828609
1-(5-chloro-4-methylthiophen-2-yl)-N,3,3-trimethylbutan-1-amine
CID 102763623
1-(5-chloro-4-methylthiophen-2-yl)-N-ethyldecan-1-amine
CID 102764036
1-(2-chloro-4,5-difluorophenyl)-N-ethyl-3,5,5-trimethylhexan-1-amine
CID 107476446
1-(2,4-difluoro-5-methylphenyl)-N-ethyl-3,5,5-trimethylhexan-1-amine
CID 79726732
N-ethyl-3,5,5-trimethyl-1-(4-methylphenyl)hexan-1-amine
CID 43489288
N-ethyl-3,5,5-trimethyl-1-phenylhexan-1-amine
CID 43489064
1-(2,3-dihydrofuran-5-yl)-N-ethyl-3,5,5-trimethylhexan-1-amine
CID 102653222
N-ethyl-1-(2-fluoro-5-methylphenyl)-3,5,5-trimethylhexan-1-amine
CID 115852817
N-[1-(5-chloro-4-methylthiophen-2-yl)ethyl]propan-1-amine
CID 102764194
2-(2-chloro-6-fluorophenyl)-1-(5-chloro-4-methylthiophen-2-yl)-N-ethylethanamine
CID 102763897
N-[(5-chloro-4-methylthiophen-2-yl)-cyclopropylmethyl]ethanamine
CID 102763969

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-4-methylthiophen-2-yl)-N-ethyl-3,5,5-trimethylhexan-1-amine?
The IUPAC name of 1-(5-chloro-4-methylthiophen-2-yl)-N-ethyl-3,5,5-trimethylhexan-1-amine (CID 102763898) is 1-(5-chloro-4-methylthiophen-2-yl)-N-ethyl-3,5,5-trimethylhexan-1-amine.
What is the SMILES notation for 1-(5-chloro-4-methylthiophen-2-yl)-N-ethyl-3,5,5-trimethylhexan-1-amine?
The canonical SMILES for 1-(5-chloro-4-methylthiophen-2-yl)-N-ethyl-3,5,5-trimethylhexan-1-amine is CCNC(CC(C)CC(C)(C)C)c1cc(C)c(Cl)s1.
What is the InChIKey of 1-(5-chloro-4-methylthiophen-2-yl)-N-ethyl-3,5,5-trimethylhexan-1-amine?
The InChIKey is IQNGLLAOVSBJAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28ClNS/c1-7-18-13(8-11(2)10-16(4,5)6)14-9-12(3)15(17)19-14/h9,11,13,18H,7-8,10H2,1-6H3.
What are the key properties of 1-(5-chloro-4-methylthiophen-2-yl)-N-ethyl-3,5,5-trimethylhexan-1-amine?
1-(5-chloro-4-methylthiophen-2-yl)-N-ethyl-3,5,5-trimethylhexan-1-amine has a molecular weight of 301.93 g/mol, XLogP of 5.82, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-4-methylthiophen-2-yl)-N-ethyl-3,5,5-trimethylhexan-1-amine is sourced from PubChem (CID 102763898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).