3-(4-tert-butylphenyl)sulfanyl-N-propylbutan-2-amine

C17H29NS — CID 64649240

IUPAC3-(4-tert-butylphenyl)sulfanyl-N-propylbutan-2-amine
SMILESCCCNC(C)C(C)Sc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C17H29NS/c1-7-12-18-13(2)14(3)19-16-10-8-15(9-11-16)17(4,5)6/h8-11,13-14,18H,7,12H2,1-6H3
InChIKeyQIMPEQWBOOESMZ-UHFFFAOYSA-N
MW279.49 g/mol
LogP4.85
Rot. Bonds6

About 3-(4-tert-butylphenyl)sulfanyl-N-propylbutan-2-amine

3-(4-tert-butylphenyl)sulfanyl-N-propylbutan-2-amine (PubChem CID 64649240) has the molecular formula C17H29NS and a molecular weight of 279.49 g/mol. Its IUPAC name is 3-(4-tert-butylphenyl)sulfanyl-N-propylbutan-2-amine.

Molecular Properties

Compound Name3-(4-tert-butylphenyl)sulfanyl-N-propylbutan-2-amine
PubChem CID64649240
Molecular FormulaC17H29NS
Molecular Weight279.49 g/mol
Exact Mass279.20
IUPAC Name3-(4-tert-butylphenyl)sulfanyl-N-propylbutan-2-amine
SMILESCCCNC(C)C(C)Sc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C17H29NS/c1-7-12-18-13(2)14(3)19-16-10-8-15(9-11-16)17(4,5)6/h8-11,13-14,18H,7,12H2,1-6H3
InChIKeyQIMPEQWBOOESMZ-UHFFFAOYSA-N
XLogP4.85
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.49
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(2,3-dihydro-1H-inden-5-ylsulfanyl)-N-propylbutan-2-amine
CID 64647689
3-(2-nitrophenyl)sulfanyl-N-propylbutan-2-amine
CID 64612361
2-(4-tert-butylphenyl)-N-propylpentan-3-amine
CID 79307383
2-(4-methoxyphenyl)sulfanyl-N-propylpentan-3-amine
CID 64619962
1-(4-tert-butylphenyl)-2-(propylamino)propan-1-one
CID 82100622
2-(4-tert-butylphenyl)-2-(propylamino)ethanol
CID 61054986
1-(4-tert-butylphenyl)-N-propylethane-1,2-diamine
CID 62066764
3-propan-2-ylsulfanyl-N-propylbutan-2-amine
CID 64632853
1-tert-butyl-4-[fluoro(fluoro)methyl]sulfanylbenzene
CID 172516417
1-(4-tert-butylphenyl)-2-methylsulfonyl-N-propylpropan-1-amine
CID 104518693
3-[4-(2-methylbutan-2-yl)phenoxy]-N-propylbutan-2-amine
CID 63473433
N-[1-[1-[(4-tert-butylphenyl)methyl]cyclopropyl]ethyl]propan-1-amine
CID 106797931

Frequently Asked Questions

What is the IUPAC name of 3-(4-tert-butylphenyl)sulfanyl-N-propylbutan-2-amine?
The IUPAC name of 3-(4-tert-butylphenyl)sulfanyl-N-propylbutan-2-amine (CID 64649240) is 3-(4-tert-butylphenyl)sulfanyl-N-propylbutan-2-amine.
What is the SMILES notation for 3-(4-tert-butylphenyl)sulfanyl-N-propylbutan-2-amine?
The canonical SMILES for 3-(4-tert-butylphenyl)sulfanyl-N-propylbutan-2-amine is CCCNC(C)C(C)Sc1ccc(C(C)(C)C)cc1.
What is the InChIKey of 3-(4-tert-butylphenyl)sulfanyl-N-propylbutan-2-amine?
The InChIKey is QIMPEQWBOOESMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29NS/c1-7-12-18-13(2)14(3)19-16-10-8-15(9-11-16)17(4,5)6/h8-11,13-14,18H,7,12H2,1-6H3.
What are the key properties of 3-(4-tert-butylphenyl)sulfanyl-N-propylbutan-2-amine?
3-(4-tert-butylphenyl)sulfanyl-N-propylbutan-2-amine has a molecular weight of 279.49 g/mol, XLogP of 4.85, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-tert-butylphenyl)sulfanyl-N-propylbutan-2-amine is sourced from PubChem (CID 64649240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).