2,4-di(propan-2-yl)-N-(thiolan-3-ylmethyl)aniline

C17H27NS — CID 107131555

IUPAC2,4-di(propan-2-yl)-N-(thiolan-3-ylmethyl)aniline
SMILESCC(C)c1ccc(NCC2CCSC2)c(C(C)C)c1
InChIInChI=1S/C17H27NS/c1-12(2)15-5-6-17(16(9-15)13(3)4)18-10-14-7-8-19-11-14/h5-6,9,12-14,18H,7-8,10-11H2,1-4H3
InChIKeyNHPGPONGQZJITR-UHFFFAOYSA-N
MW277.48 g/mol
LogP5.10
Rot. Bonds5

About 2,4-di(propan-2-yl)-N-(thiolan-3-ylmethyl)aniline

2,4-di(propan-2-yl)-N-(thiolan-3-ylmethyl)aniline (PubChem CID 107131555) has the molecular formula C17H27NS and a molecular weight of 277.48 g/mol. Its IUPAC name is 2,4-di(propan-2-yl)-N-(thiolan-3-ylmethyl)aniline.

Molecular Properties

Compound Name2,4-di(propan-2-yl)-N-(thiolan-3-ylmethyl)aniline
PubChem CID107131555
Molecular FormulaC17H27NS
Molecular Weight277.48 g/mol
Exact Mass277.19
IUPAC Name2,4-di(propan-2-yl)-N-(thiolan-3-ylmethyl)aniline
SMILESCC(C)c1ccc(NCC2CCSC2)c(C(C)C)c1
InChIInChI=1S/C17H27NS/c1-12(2)15-5-6-17(16(9-15)13(3)4)18-10-14-7-8-19-11-14/h5-6,9,12-14,18H,7-8,10-11H2,1-4H3
InChIKeyNHPGPONGQZJITR-UHFFFAOYSA-N
XLogP5.10
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500277.48
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-propan-2-yl-N-(thiolan-3-ylmethyl)aniline
CID 107131296
2,4-dimethyl-N-(thiolan-3-ylmethyl)aniline
CID 107131111
4-bromo-2-methyl-N-(thiolan-3-ylmethyl)aniline
CID 107131146
(1R)-1-(4-fluorophenyl)-N-(thiolan-3-ylmethyl)ethanamine
CID 107132261
1-(4-methylsulfonylphenyl)-N-(thiolan-3-ylmethyl)ethanamine
CID 107165823
2-(cyclopropylmethylamino)-N-[2,4-di(propan-2-yl)phenyl]acetamide
CID 60866035
1-(2,5-dimethylphenyl)-N-(thiolan-3-ylmethyl)ethanamine
CID 107131699
1-(3-methylphenyl)-N-(thiolan-3-ylmethyl)ethanamine
CID 107295474
2-ethoxy-N-(thiolan-3-ylmethyl)pyridin-3-amine
CID 107131580
1-(6-methoxynaphthalen-2-yl)-N-(thiolan-3-ylmethyl)ethanamine
CID 107166080
5-bromo-2-(thiolan-3-ylmethylamino)benzoic acid
CID 107298307
N-(3-ethylcyclopentyl)-2,4-di(propan-2-yl)aniline
CID 64501064

Frequently Asked Questions

What is the IUPAC name of 2,4-di(propan-2-yl)-N-(thiolan-3-ylmethyl)aniline?
The IUPAC name of 2,4-di(propan-2-yl)-N-(thiolan-3-ylmethyl)aniline (CID 107131555) is 2,4-di(propan-2-yl)-N-(thiolan-3-ylmethyl)aniline.
What is the SMILES notation for 2,4-di(propan-2-yl)-N-(thiolan-3-ylmethyl)aniline?
The canonical SMILES for 2,4-di(propan-2-yl)-N-(thiolan-3-ylmethyl)aniline is CC(C)c1ccc(NCC2CCSC2)c(C(C)C)c1.
What is the InChIKey of 2,4-di(propan-2-yl)-N-(thiolan-3-ylmethyl)aniline?
The InChIKey is NHPGPONGQZJITR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NS/c1-12(2)15-5-6-17(16(9-15)13(3)4)18-10-14-7-8-19-11-14/h5-6,9,12-14,18H,7-8,10-11H2,1-4H3.
What are the key properties of 2,4-di(propan-2-yl)-N-(thiolan-3-ylmethyl)aniline?
2,4-di(propan-2-yl)-N-(thiolan-3-ylmethyl)aniline has a molecular weight of 277.48 g/mol, XLogP of 5.10, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-di(propan-2-yl)-N-(thiolan-3-ylmethyl)aniline is sourced from PubChem (CID 107131555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).