2-butan-2-ylsulfanyl-3-methyl-1-phenyl-N-propylbutan-1-amine

C18H31NS — CID 64613003

IUPAC2-butan-2-ylsulfanyl-3-methyl-1-phenyl-N-propylbutan-1-amine
SMILESCCCNC(c1ccccc1)C(SC(C)CC)C(C)C
InChIInChI=1S/C18H31NS/c1-6-13-19-17(16-11-9-8-10-12-16)18(14(3)4)20-15(5)7-2/h8-12,14-15,17-19H,6-7,13H2,1-5H3
InChIKeyKGTNQKAHJDRFPW-UHFFFAOYSA-N
MW293.52 g/mol
LogP5.28
Rot. Bonds9

About 2-butan-2-ylsulfanyl-3-methyl-1-phenyl-N-propylbutan-1-amine

2-butan-2-ylsulfanyl-3-methyl-1-phenyl-N-propylbutan-1-amine (PubChem CID 64613003) has the molecular formula C18H31NS and a molecular weight of 293.52 g/mol. Its IUPAC name is 2-butan-2-ylsulfanyl-3-methyl-1-phenyl-N-propylbutan-1-amine.

Molecular Properties

Compound Name2-butan-2-ylsulfanyl-3-methyl-1-phenyl-N-propylbutan-1-amine
PubChem CID64613003
Molecular FormulaC18H31NS
Molecular Weight293.52 g/mol
Exact Mass293.22
IUPAC Name2-butan-2-ylsulfanyl-3-methyl-1-phenyl-N-propylbutan-1-amine
SMILESCCCNC(c1ccccc1)C(SC(C)CC)C(C)C
InChIInChI=1S/C18H31NS/c1-6-13-19-17(16-11-9-8-10-12-16)18(14(3)4)20-15(5)7-2/h8-12,14-15,17-19H,6-7,13H2,1-5H3
InChIKeyKGTNQKAHJDRFPW-UHFFFAOYSA-N
XLogP5.28
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500293.52
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Launch Full Analysis

Related Compounds

3-[3-methyl-1-phenyl-1-(propylamino)butan-2-yl]sulfanylbutan-1-ol
CID 66138007
3-methyl-2-pentylsulfanyl-1-phenyl-N-propylbutan-1-amine
CID 107763049
3-methyl-2-[phenyl(propylamino)methyl]butan-1-ol
CID 64814691
N-(1-phenylethyl)propan-1-amine;hydrochloride
CID 16641251
2-butylsulfanyl-1-phenyl-N-propylpropan-1-amine
CID 64610486
3-phenyl-N-propylpentan-2-amine
CID 66438754
2-[phenyl(propylamino)methyl]butan-1-ol
CID 64814687
2-butan-2-ylsulfanyl-N-methyl-1-phenylbutan-1-amine
CID 64614445
2-butylsulfanyl-1-phenyl-N-propylbutan-1-amine
CID 64610891
3-methyl-2-methylsulfonyl-1-phenyl-N-propylbutan-1-amine
CID 55112331
2-(3-methylbutan-2-ylsulfonyl)-1-phenyl-N-propylpropan-1-amine
CID 107759149
N',N',2-trimethyl-1-phenyl-N-propylpropane-1,3-diamine
CID 62618719

Frequently Asked Questions

What is the IUPAC name of 2-butan-2-ylsulfanyl-3-methyl-1-phenyl-N-propylbutan-1-amine?
The IUPAC name of 2-butan-2-ylsulfanyl-3-methyl-1-phenyl-N-propylbutan-1-amine (CID 64613003) is 2-butan-2-ylsulfanyl-3-methyl-1-phenyl-N-propylbutan-1-amine.
What is the SMILES notation for 2-butan-2-ylsulfanyl-3-methyl-1-phenyl-N-propylbutan-1-amine?
The canonical SMILES for 2-butan-2-ylsulfanyl-3-methyl-1-phenyl-N-propylbutan-1-amine is CCCNC(c1ccccc1)C(SC(C)CC)C(C)C.
What is the InChIKey of 2-butan-2-ylsulfanyl-3-methyl-1-phenyl-N-propylbutan-1-amine?
The InChIKey is KGTNQKAHJDRFPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31NS/c1-6-13-19-17(16-11-9-8-10-12-16)18(14(3)4)20-15(5)7-2/h8-12,14-15,17-19H,6-7,13H2,1-5H3.
What are the key properties of 2-butan-2-ylsulfanyl-3-methyl-1-phenyl-N-propylbutan-1-amine?
2-butan-2-ylsulfanyl-3-methyl-1-phenyl-N-propylbutan-1-amine has a molecular weight of 293.52 g/mol, XLogP of 5.28, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butan-2-ylsulfanyl-3-methyl-1-phenyl-N-propylbutan-1-amine is sourced from PubChem (CID 64613003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).