3-methyl-2-phenyl-N-(thiolan-2-ylmethyl)butan-1-amine

C16H25NS — CID 114011786

IUPAC3-methyl-2-phenyl-N-(thiolan-2-ylmethyl)butan-1-amine
SMILESCC(C)C(CNCC1CCCS1)c1ccccc1
InChIInChI=1S/C16H25NS/c1-13(2)16(14-7-4-3-5-8-14)12-17-11-15-9-6-10-18-15/h3-5,7-8,13,15-17H,6,9-12H2,1-2H3
InChIKeyZKABVSUYTZLLCU-UHFFFAOYSA-N
MW263.45 g/mol
LogP3.91
Rot. Bonds6

About 3-methyl-2-phenyl-N-(thiolan-2-ylmethyl)butan-1-amine

3-methyl-2-phenyl-N-(thiolan-2-ylmethyl)butan-1-amine (PubChem CID 114011786) has the molecular formula C16H25NS and a molecular weight of 263.45 g/mol. Its IUPAC name is 3-methyl-2-phenyl-N-(thiolan-2-ylmethyl)butan-1-amine.

Molecular Properties

Compound Name3-methyl-2-phenyl-N-(thiolan-2-ylmethyl)butan-1-amine
PubChem CID114011786
Molecular FormulaC16H25NS
Molecular Weight263.45 g/mol
Exact Mass263.17
IUPAC Name3-methyl-2-phenyl-N-(thiolan-2-ylmethyl)butan-1-amine
SMILESCC(C)C(CNCC1CCCS1)c1ccccc1
InChIInChI=1S/C16H25NS/c1-13(2)16(14-7-4-3-5-8-14)12-17-11-15-9-6-10-18-15/h3-5,7-8,13,15-17H,6,9-12H2,1-2H3
InChIKeyZKABVSUYTZLLCU-UHFFFAOYSA-N
XLogP3.91
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.45
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-phenyl-3-(thian-2-ylmethylamino)propanoic acid
CID 80600296
(2R)-1-(thiolan-2-ylmethylamino)propan-2-ol
CID 106932334
N-(3-cyclopentylpropyl)-3-methyl-2-phenylbutan-1-amine
CID 106008203
N-(2,2-dicyclopropylethyl)-3-methyl-2-phenylbutan-1-amine
CID 107876225
3-methyl-N-(oxolan-3-ylmethyl)-2-phenylbutan-1-amine
CID 103896914
1,1-diphenyl-N-(thian-2-ylmethyl)methanamine
CID 80594842
2-methyl-N-(thian-2-ylmethyl)propan-1-amine
CID 80593621
1-phenyl-N-(thiolan-2-ylmethyl)pentan-1-amine
CID 80584230
2-methyl-3-(thiolan-2-ylmethylamino)propanenitrile
CID 80585360
1-phenyl-N-(thiolan-2-ylmethyl)hexan-1-amine
CID 80584364
N-[(1S)-1-cyclopentylethyl]-3-methyl-2-phenylbutan-1-amine
CID 107876302
N-(oxolan-2-ylmethyl)-2-phenylpropan-1-amine
CID 3366630

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-phenyl-N-(thiolan-2-ylmethyl)butan-1-amine?
The IUPAC name of 3-methyl-2-phenyl-N-(thiolan-2-ylmethyl)butan-1-amine (CID 114011786) is 3-methyl-2-phenyl-N-(thiolan-2-ylmethyl)butan-1-amine.
What is the SMILES notation for 3-methyl-2-phenyl-N-(thiolan-2-ylmethyl)butan-1-amine?
The canonical SMILES for 3-methyl-2-phenyl-N-(thiolan-2-ylmethyl)butan-1-amine is CC(C)C(CNCC1CCCS1)c1ccccc1.
What is the InChIKey of 3-methyl-2-phenyl-N-(thiolan-2-ylmethyl)butan-1-amine?
The InChIKey is ZKABVSUYTZLLCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NS/c1-13(2)16(14-7-4-3-5-8-14)12-17-11-15-9-6-10-18-15/h3-5,7-8,13,15-17H,6,9-12H2,1-2H3.
What are the key properties of 3-methyl-2-phenyl-N-(thiolan-2-ylmethyl)butan-1-amine?
3-methyl-2-phenyl-N-(thiolan-2-ylmethyl)butan-1-amine has a molecular weight of 263.45 g/mol, XLogP of 3.91, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-phenyl-N-(thiolan-2-ylmethyl)butan-1-amine is sourced from PubChem (CID 114011786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).