3,3-dimethyl-N-[(4-phenylthiophen-2-yl)methyl]butan-2-amine

C17H23NS — CID 104827818

IUPAC3,3-dimethyl-N-[(4-phenylthiophen-2-yl)methyl]butan-2-amine
SMILESCC(NCc1cc(-c2ccccc2)cs1)C(C)(C)C
InChIInChI=1S/C17H23NS/c1-13(17(2,3)4)18-11-16-10-15(12-19-16)14-8-6-5-7-9-14/h5-10,12-13,18H,11H2,1-4H3
InChIKeyHFQPABCLYZOFMH-UHFFFAOYSA-N
MW273.44 g/mol
LogP4.94
Rot. Bonds4

About 3,3-dimethyl-N-[(4-phenylthiophen-2-yl)methyl]butan-2-amine

3,3-dimethyl-N-[(4-phenylthiophen-2-yl)methyl]butan-2-amine (PubChem CID 104827818) has the molecular formula C17H23NS and a molecular weight of 273.44 g/mol. Its IUPAC name is 3,3-dimethyl-N-[(4-phenylthiophen-2-yl)methyl]butan-2-amine.

Molecular Properties

Compound Name3,3-dimethyl-N-[(4-phenylthiophen-2-yl)methyl]butan-2-amine
PubChem CID104827818
Molecular FormulaC17H23NS
Molecular Weight273.44 g/mol
Exact Mass273.16
IUPAC Name3,3-dimethyl-N-[(4-phenylthiophen-2-yl)methyl]butan-2-amine
SMILESCC(NCc1cc(-c2ccccc2)cs1)C(C)(C)C
InChIInChI=1S/C17H23NS/c1-13(17(2,3)4)18-11-16-10-15(12-19-16)14-8-6-5-7-9-14/h5-10,12-13,18H,11H2,1-4H3
InChIKeyHFQPABCLYZOFMH-UHFFFAOYSA-N
XLogP4.94
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.44
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-methyl-N-[(4-phenylthiophen-2-yl)methyl]pentan-3-amine
CID 55191416
4,4-dimethyl-3-[(4-phenylthiophen-2-yl)methylamino]pentan-1-ol
CID 106349255
2-[(4-phenylthiophen-2-yl)methylamino]propanoic acid
CID 54960058
1-methylsulfanyl-N-[(4-phenylthiophen-2-yl)methyl]propan-2-amine
CID 115639875
1-(5-methylfuran-2-yl)-N-[(4-phenylthiophen-2-yl)methyl]ethanamine
CID 61017877
methyl 2-[(4-phenylthiophen-2-yl)methylamino]propanoate
CID 61018262
N-[(4-phenylthiophen-2-yl)methyl]-1-pyridin-4-ylethanamine
CID 61019203
2-cyclopropyl-N-[(4-phenylthiophen-2-yl)methyl]propan-2-amine
CID 103700143
N-[(4-phenylthiophen-2-yl)methyl]hex-1-yn-3-amine
CID 106227304
N-[(4-phenylthiophen-2-yl)methyl]thiophen-3-amine
CID 66353192
N-[(4-phenylthiophen-2-yl)methyl]but-2-yn-1-amine
CID 115866204
4-methoxy-N-[(4-phenylthiophen-2-yl)methyl]aniline
CID 61019202

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-N-[(4-phenylthiophen-2-yl)methyl]butan-2-amine?
The IUPAC name of 3,3-dimethyl-N-[(4-phenylthiophen-2-yl)methyl]butan-2-amine (CID 104827818) is 3,3-dimethyl-N-[(4-phenylthiophen-2-yl)methyl]butan-2-amine.
What is the SMILES notation for 3,3-dimethyl-N-[(4-phenylthiophen-2-yl)methyl]butan-2-amine?
The canonical SMILES for 3,3-dimethyl-N-[(4-phenylthiophen-2-yl)methyl]butan-2-amine is CC(NCc1cc(-c2ccccc2)cs1)C(C)(C)C.
What is the InChIKey of 3,3-dimethyl-N-[(4-phenylthiophen-2-yl)methyl]butan-2-amine?
The InChIKey is HFQPABCLYZOFMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NS/c1-13(17(2,3)4)18-11-16-10-15(12-19-16)14-8-6-5-7-9-14/h5-10,12-13,18H,11H2,1-4H3.
What are the key properties of 3,3-dimethyl-N-[(4-phenylthiophen-2-yl)methyl]butan-2-amine?
3,3-dimethyl-N-[(4-phenylthiophen-2-yl)methyl]butan-2-amine has a molecular weight of 273.44 g/mol, XLogP of 4.94, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-N-[(4-phenylthiophen-2-yl)methyl]butan-2-amine is sourced from PubChem (CID 104827818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).