1-(4,5-dimethylthiophen-2-yl)-3-ethyl-N-methylheptan-1-amine

C16H29NS — CID 115806115

IUPAC1-(4,5-dimethylthiophen-2-yl)-3-ethyl-N-methylheptan-1-amine
SMILESCCCCC(CC)CC(NC)c1cc(C)c(C)s1
InChIInChI=1S/C16H29NS/c1-6-8-9-14(7-2)11-15(17-5)16-10-12(3)13(4)18-16/h10,14-15,17H,6-9,11H2,1-5H3
InChIKeyXJONAINPRCAPRP-UHFFFAOYSA-N
MW267.48 g/mol
LogP5.23
Rot. Bonds8

About 1-(4,5-dimethylthiophen-2-yl)-3-ethyl-N-methylheptan-1-amine

1-(4,5-dimethylthiophen-2-yl)-3-ethyl-N-methylheptan-1-amine (PubChem CID 115806115) has the molecular formula C16H29NS and a molecular weight of 267.48 g/mol. Its IUPAC name is 1-(4,5-dimethylthiophen-2-yl)-3-ethyl-N-methylheptan-1-amine.

Molecular Properties

Compound Name1-(4,5-dimethylthiophen-2-yl)-3-ethyl-N-methylheptan-1-amine
PubChem CID115806115
Molecular FormulaC16H29NS
Molecular Weight267.48 g/mol
Exact Mass267.20
IUPAC Name1-(4,5-dimethylthiophen-2-yl)-3-ethyl-N-methylheptan-1-amine
SMILESCCCCC(CC)CC(NC)c1cc(C)c(C)s1
InChIInChI=1S/C16H29NS/c1-6-8-9-14(7-2)11-15(17-5)16-10-12(3)13(4)18-16/h10,14-15,17H,6-9,11H2,1-5H3
InChIKeyXJONAINPRCAPRP-UHFFFAOYSA-N
XLogP5.23
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500267.48
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(4,5-dimethylthiophen-2-yl)-N,3-dimethylpentan-1-amine
CID 115846218
3-ethyl-N-methyl-1-(2,4,6-trimethylphenyl)heptan-1-amine
CID 115805825
3-ethyl-1-(5-fluoro-2-methylphenyl)-N-methylheptan-1-amine
CID 63416460
1-(5-chloro-2-methylphenyl)-3-ethyl-N-methylheptan-1-amine
CID 115806267
1-(4,5-dimethylthiophen-2-yl)nonylhydrazine
CID 105294364
1-(4,5-dimethylthiophen-2-yl)decylhydrazine
CID 105293302
3-ethyl-N-methyl-1-(3-methylfuran-2-yl)heptan-1-amine
CID 113455219
3-ethyl-N-methyl-1-phenylheptan-1-amine
CID 63412711
1-(2,6-dimethyl-3-pyridinyl)-3-ethyl-N-methylheptan-1-amine
CID 105102919
1-(4,5-dimethylthiophen-2-yl)-N-ethylpropan-1-amine
CID 114979442
1-(4,5-dimethylthiophen-2-yl)-N-methylhex-4-yn-1-amine
CID 105037280
1-(4-chlorophenyl)-3-ethyl-N-methylheptan-1-amine
CID 55186033

Frequently Asked Questions

What is the IUPAC name of 1-(4,5-dimethylthiophen-2-yl)-3-ethyl-N-methylheptan-1-amine?
The IUPAC name of 1-(4,5-dimethylthiophen-2-yl)-3-ethyl-N-methylheptan-1-amine (CID 115806115) is 1-(4,5-dimethylthiophen-2-yl)-3-ethyl-N-methylheptan-1-amine.
What is the SMILES notation for 1-(4,5-dimethylthiophen-2-yl)-3-ethyl-N-methylheptan-1-amine?
The canonical SMILES for 1-(4,5-dimethylthiophen-2-yl)-3-ethyl-N-methylheptan-1-amine is CCCCC(CC)CC(NC)c1cc(C)c(C)s1.
What is the InChIKey of 1-(4,5-dimethylthiophen-2-yl)-3-ethyl-N-methylheptan-1-amine?
The InChIKey is XJONAINPRCAPRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29NS/c1-6-8-9-14(7-2)11-15(17-5)16-10-12(3)13(4)18-16/h10,14-15,17H,6-9,11H2,1-5H3.
What are the key properties of 1-(4,5-dimethylthiophen-2-yl)-3-ethyl-N-methylheptan-1-amine?
1-(4,5-dimethylthiophen-2-yl)-3-ethyl-N-methylheptan-1-amine has a molecular weight of 267.48 g/mol, XLogP of 5.23, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,5-dimethylthiophen-2-yl)-3-ethyl-N-methylheptan-1-amine is sourced from PubChem (CID 115806115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).