1-[5-(3,5-dimethylphenyl)thiophen-2-yl]-N-propylbutan-1-amine

C19H27NS — CID 43287958

IUPAC1-[5-(3,5-dimethylphenyl)thiophen-2-yl]-N-propylbutan-1-amine
SMILESCCCNC(CCC)c1ccc(-c2cc(C)cc(C)c2)s1
InChIInChI=1S/C19H27NS/c1-5-7-17(20-10-6-2)19-9-8-18(21-19)16-12-14(3)11-15(4)13-16/h8-9,11-13,17,20H,5-7,10H2,1-4H3
InChIKeyNJCHGAOVDWLPKT-UHFFFAOYSA-N
MW301.50 g/mol
LogP5.87
Rot. Bonds7

About 1-[5-(3,5-dimethylphenyl)thiophen-2-yl]-N-propylbutan-1-amine

1-[5-(3,5-dimethylphenyl)thiophen-2-yl]-N-propylbutan-1-amine (PubChem CID 43287958) has the molecular formula C19H27NS and a molecular weight of 301.50 g/mol. Its IUPAC name is 1-[5-(3,5-dimethylphenyl)thiophen-2-yl]-N-propylbutan-1-amine.

Molecular Properties

Compound Name1-[5-(3,5-dimethylphenyl)thiophen-2-yl]-N-propylbutan-1-amine
PubChem CID43287958
Molecular FormulaC19H27NS
Molecular Weight301.50 g/mol
Exact Mass301.19
IUPAC Name1-[5-(3,5-dimethylphenyl)thiophen-2-yl]-N-propylbutan-1-amine
SMILESCCCNC(CCC)c1ccc(-c2cc(C)cc(C)c2)s1
InChIInChI=1S/C19H27NS/c1-5-7-17(20-10-6-2)19-9-8-18(21-19)16-12-14(3)11-15(4)13-16/h8-9,11-13,17,20H,5-7,10H2,1-4H3
InChIKeyNJCHGAOVDWLPKT-UHFFFAOYSA-N
XLogP5.87
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500301.50
LogP ≤ 55.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[5-(2,5-dimethylphenyl)thiophen-2-yl]-N-propylbutan-1-amine
CID 43287928
1-[5-(4-methylphenyl)thiophen-2-yl]-N-propylpropan-1-amine
CID 43287473
N-ethyl-1-[5-(4-methylphenyl)thiophen-2-yl]butan-1-amine
CID 43287471
1-[5-(5-methyl-3-pyridinyl)thiophen-2-yl]-N-propylpropan-1-amine
CID 107586228
N-ethyl-1-[5-(5-methyl-3-pyridinyl)thiophen-2-yl]butan-1-amine
CID 107586232
N-[1-[5-(3-fluoro-5-methylphenyl)thiophen-2-yl]ethyl]propan-1-amine
CID 79049605
1-[5-(5-chloro-2-fluorophenyl)thiophen-2-yl]-N-propylbutan-1-amine
CID 43438630
N-methyl-1-[5-(3-methylphenyl)thiophen-2-yl]butan-1-amine
CID 43287870
1-[5-(2,5-dimethylphenyl)thiophen-2-yl]-N-methylbutan-1-amine
CID 43287930
1-(5-ethylthiophen-2-yl)-N-propylbutan-1-amine
CID 43494311
1-[5-(1,3-dimethylpyrazol-4-yl)thiophen-2-yl]-N-propylbutan-1-amine
CID 102806859
1-[5-(4-fluoro-3-methylphenyl)thiophen-2-yl]-N-propylpropan-1-amine
CID 63400689

Frequently Asked Questions

What is the IUPAC name of 1-[5-(3,5-dimethylphenyl)thiophen-2-yl]-N-propylbutan-1-amine?
The IUPAC name of 1-[5-(3,5-dimethylphenyl)thiophen-2-yl]-N-propylbutan-1-amine (CID 43287958) is 1-[5-(3,5-dimethylphenyl)thiophen-2-yl]-N-propylbutan-1-amine.
What is the SMILES notation for 1-[5-(3,5-dimethylphenyl)thiophen-2-yl]-N-propylbutan-1-amine?
The canonical SMILES for 1-[5-(3,5-dimethylphenyl)thiophen-2-yl]-N-propylbutan-1-amine is CCCNC(CCC)c1ccc(-c2cc(C)cc(C)c2)s1.
What is the InChIKey of 1-[5-(3,5-dimethylphenyl)thiophen-2-yl]-N-propylbutan-1-amine?
The InChIKey is NJCHGAOVDWLPKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27NS/c1-5-7-17(20-10-6-2)19-9-8-18(21-19)16-12-14(3)11-15(4)13-16/h8-9,11-13,17,20H,5-7,10H2,1-4H3.
What are the key properties of 1-[5-(3,5-dimethylphenyl)thiophen-2-yl]-N-propylbutan-1-amine?
1-[5-(3,5-dimethylphenyl)thiophen-2-yl]-N-propylbutan-1-amine has a molecular weight of 301.50 g/mol, XLogP of 5.87, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(3,5-dimethylphenyl)thiophen-2-yl]-N-propylbutan-1-amine is sourced from PubChem (CID 43287958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).