1-(4-tert-butylphenyl)-2-(thian-4-yl)ethanamine

C17H27NS — CID 105140456

IUPAC1-(4-tert-butylphenyl)-2-(thian-4-yl)ethanamine
SMILESCC(C)(C)c1ccc(C(N)CC2CCSCC2)cc1
InChIInChI=1S/C17H27NS/c1-17(2,3)15-6-4-14(5-7-15)16(18)12-13-8-10-19-11-9-13/h4-7,13,16H,8-12,18H2,1-3H3
InChIKeyAVAXQKYCPANPKT-UHFFFAOYSA-N
MW277.48 g/mol
LogP4.52
Rot. Bonds3

About 1-(4-tert-butylphenyl)-2-(thian-4-yl)ethanamine

1-(4-tert-butylphenyl)-2-(thian-4-yl)ethanamine (PubChem CID 105140456) has the molecular formula C17H27NS and a molecular weight of 277.48 g/mol. Its IUPAC name is 1-(4-tert-butylphenyl)-2-(thian-4-yl)ethanamine.

Molecular Properties

Compound Name1-(4-tert-butylphenyl)-2-(thian-4-yl)ethanamine
PubChem CID105140456
Molecular FormulaC17H27NS
Molecular Weight277.48 g/mol
Exact Mass277.19
IUPAC Name1-(4-tert-butylphenyl)-2-(thian-4-yl)ethanamine
SMILESCC(C)(C)c1ccc(C(N)CC2CCSCC2)cc1
InChIInChI=1S/C17H27NS/c1-17(2,3)15-6-4-14(5-7-15)16(18)12-13-8-10-19-11-9-13/h4-7,13,16H,8-12,18H2,1-3H3
InChIKeyAVAXQKYCPANPKT-UHFFFAOYSA-N
XLogP4.52
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.48
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(4-tert-butylphenyl)-2-cycloheptylethanamine
CID 114457473
1-(4-methoxyphenyl)-2-(thian-4-yl)ethanamine
CID 105095213
1-(3,5-dimethylphenyl)-2-(thian-4-yl)ethanamine
CID 105096944
1-(4-tert-butylphenyl)-3-cyclopentylpropan-1-amine
CID 43110325
2-cyclopropyl-1-(4-methylphenyl)ethanamine
CID 22649613
2-cyclopropyl-1-[4-[4-(trifluoromethyl)phenyl]phenyl]ethanamine
CID 67981332
(1R)-2-cyclopropyl-1-(4-fluorophenyl)ethanamine
CID 94248777
3,3-dimethyl-1-(thian-4-yl)butan-2-amine
CID 105145988
1-(4-tert-butylphenyl)-2-(cyclopentylmethoxy)ethanamine
CID 66323254
2-cyclopropyl-1-(4-fluorophenyl)ethanamine;hydrochloride
CID 131637709
1-quinolin-7-yl-2-(thian-4-yl)ethanamine
CID 105172620
(1S)-2-cyclopropyl-1-(4-ethylphenyl)ethanamine;hydrochloride
CID 171230824

Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butylphenyl)-2-(thian-4-yl)ethanamine?
The IUPAC name of 1-(4-tert-butylphenyl)-2-(thian-4-yl)ethanamine (CID 105140456) is 1-(4-tert-butylphenyl)-2-(thian-4-yl)ethanamine.
What is the SMILES notation for 1-(4-tert-butylphenyl)-2-(thian-4-yl)ethanamine?
The canonical SMILES for 1-(4-tert-butylphenyl)-2-(thian-4-yl)ethanamine is CC(C)(C)c1ccc(C(N)CC2CCSCC2)cc1.
What is the InChIKey of 1-(4-tert-butylphenyl)-2-(thian-4-yl)ethanamine?
The InChIKey is AVAXQKYCPANPKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NS/c1-17(2,3)15-6-4-14(5-7-15)16(18)12-13-8-10-19-11-9-13/h4-7,13,16H,8-12,18H2,1-3H3.
What are the key properties of 1-(4-tert-butylphenyl)-2-(thian-4-yl)ethanamine?
1-(4-tert-butylphenyl)-2-(thian-4-yl)ethanamine has a molecular weight of 277.48 g/mol, XLogP of 4.52, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-tert-butylphenyl)-2-(thian-4-yl)ethanamine is sourced from PubChem (CID 105140456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).