2-(3-methylphenyl)-N-(2-methylpropyl)-4-thiophen-3-ylbutan-1-amine

C19H27NS — CID 79431817

IUPAC2-(3-methylphenyl)-N-(2-methylpropyl)-4-thiophen-3-ylbutan-1-amine
SMILESCc1cccc(C(CCc2ccsc2)CNCC(C)C)c1
InChIInChI=1S/C19H27NS/c1-15(2)12-20-13-19(8-7-17-9-10-21-14-17)18-6-4-5-16(3)11-18/h4-6,9-11,14-15,19-20H,7-8,12-13H2,1-3H3
InChIKeyFHHWARCXBURFQT-UHFFFAOYSA-N
MW301.50 g/mol
LogP5.02
Rot. Bonds8

About 2-(3-methylphenyl)-N-(2-methylpropyl)-4-thiophen-3-ylbutan-1-amine

2-(3-methylphenyl)-N-(2-methylpropyl)-4-thiophen-3-ylbutan-1-amine (PubChem CID 79431817) has the molecular formula C19H27NS and a molecular weight of 301.50 g/mol. Its IUPAC name is 2-(3-methylphenyl)-N-(2-methylpropyl)-4-thiophen-3-ylbutan-1-amine.

Molecular Properties

Compound Name2-(3-methylphenyl)-N-(2-methylpropyl)-4-thiophen-3-ylbutan-1-amine
PubChem CID79431817
Molecular FormulaC19H27NS
Molecular Weight301.50 g/mol
Exact Mass301.19
IUPAC Name2-(3-methylphenyl)-N-(2-methylpropyl)-4-thiophen-3-ylbutan-1-amine
SMILESCc1cccc(C(CCc2ccsc2)CNCC(C)C)c1
InChIInChI=1S/C19H27NS/c1-15(2)12-20-13-19(8-7-17-9-10-21-14-17)18-6-4-5-16(3)11-18/h4-6,9-11,14-15,19-20H,7-8,12-13H2,1-3H3
InChIKeyFHHWARCXBURFQT-UHFFFAOYSA-N
XLogP5.02
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500301.50
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(3-methylphenyl)-4-thiophen-3-ylbutan-1-amine
CID 79417369
N-methyl-1-(3-methylphenyl)-5-thiophen-3-ylpentan-3-amine
CID 105147895
2-methyl-N-[2-(3-methylphenyl)-3-thiophen-3-ylpropyl]propan-2-amine
CID 79416933
3-(3-methylphenyl)-N-(2-methylpropyl)butan-1-amine
CID 81019471
N-[2-(3-fluorophenyl)-4-thiophen-3-ylbutyl]cyclopropanamine
CID 79441057
2-methyl-N-[3-(3-methylphenyl)propyl]propan-1-amine
CID 62367422
2-(3-fluorophenyl)-4-thiophen-3-ylbutan-1-ol
CID 79443461
N-methyl-4-(3-methylbutoxy)-2-(3-methylphenyl)butan-1-amine
CID 79416931
2-(3-methylphenyl)-N-propyloctan-1-amine
CID 79416667
N-methyl-2-(3-methylphenyl)-4-(1-methylpyrazol-4-yl)butan-1-amine
CID 103014636
2-(4-chlorophenyl)-N-(2-methoxyethyl)-4-thiophen-3-ylbutan-1-amine
CID 79433559
1-(3-methylphenoxy)-5-thiophen-3-ylpentan-3-ol
CID 105097903

Frequently Asked Questions

What is the IUPAC name of 2-(3-methylphenyl)-N-(2-methylpropyl)-4-thiophen-3-ylbutan-1-amine?
The IUPAC name of 2-(3-methylphenyl)-N-(2-methylpropyl)-4-thiophen-3-ylbutan-1-amine (CID 79431817) is 2-(3-methylphenyl)-N-(2-methylpropyl)-4-thiophen-3-ylbutan-1-amine.
What is the SMILES notation for 2-(3-methylphenyl)-N-(2-methylpropyl)-4-thiophen-3-ylbutan-1-amine?
The canonical SMILES for 2-(3-methylphenyl)-N-(2-methylpropyl)-4-thiophen-3-ylbutan-1-amine is Cc1cccc(C(CCc2ccsc2)CNCC(C)C)c1.
What is the InChIKey of 2-(3-methylphenyl)-N-(2-methylpropyl)-4-thiophen-3-ylbutan-1-amine?
The InChIKey is FHHWARCXBURFQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27NS/c1-15(2)12-20-13-19(8-7-17-9-10-21-14-17)18-6-4-5-16(3)11-18/h4-6,9-11,14-15,19-20H,7-8,12-13H2,1-3H3.
What are the key properties of 2-(3-methylphenyl)-N-(2-methylpropyl)-4-thiophen-3-ylbutan-1-amine?
2-(3-methylphenyl)-N-(2-methylpropyl)-4-thiophen-3-ylbutan-1-amine has a molecular weight of 301.50 g/mol, XLogP of 5.02, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylphenyl)-N-(2-methylpropyl)-4-thiophen-3-ylbutan-1-amine is sourced from PubChem (CID 79431817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).