3-methyl-2-pentylsulfanyl-1-phenyl-N-propylbutan-1-amine

C19H33NS — CID 107763049

IUPAC3-methyl-2-pentylsulfanyl-1-phenyl-N-propylbutan-1-amine
SMILESCCCCCSC(C(C)C)C(NCCC)c1ccccc1
InChIInChI=1S/C19H33NS/c1-5-7-11-15-21-19(16(3)4)18(20-14-6-2)17-12-9-8-10-13-17/h8-10,12-13,16,18-20H,5-7,11,14-15H2,1-4H3
InChIKeyYVYOXPLFXYGMGU-UHFFFAOYSA-N
MW307.55 g/mol
LogP5.68
Rot. Bonds11

About 3-methyl-2-pentylsulfanyl-1-phenyl-N-propylbutan-1-amine

3-methyl-2-pentylsulfanyl-1-phenyl-N-propylbutan-1-amine (PubChem CID 107763049) has the molecular formula C19H33NS and a molecular weight of 307.55 g/mol. Its IUPAC name is 3-methyl-2-pentylsulfanyl-1-phenyl-N-propylbutan-1-amine.

Molecular Properties

Compound Name3-methyl-2-pentylsulfanyl-1-phenyl-N-propylbutan-1-amine
PubChem CID107763049
Molecular FormulaC19H33NS
Molecular Weight307.55 g/mol
Exact Mass307.23
IUPAC Name3-methyl-2-pentylsulfanyl-1-phenyl-N-propylbutan-1-amine
SMILESCCCCCSC(C(C)C)C(NCCC)c1ccccc1
InChIInChI=1S/C19H33NS/c1-5-7-11-15-21-19(16(3)4)18(20-14-6-2)17-12-9-8-10-13-17/h8-10,12-13,16,18-20H,5-7,11,14-15H2,1-4H3
InChIKeyYVYOXPLFXYGMGU-UHFFFAOYSA-N
XLogP5.68
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500307.55
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-butylsulfanyl-1-phenyl-N-propylpropan-1-amine
CID 64610486
2-butan-2-ylsulfanyl-3-methyl-1-phenyl-N-propylbutan-1-amine
CID 64613003
2-butylsulfanyl-1-phenyl-N-propylbutan-1-amine
CID 64610891
3-[3-methyl-1-phenyl-1-(propylamino)butan-2-yl]sulfanylbutan-1-ol
CID 66138007
(1R,2R)-N,N'-dibutyl-1,2-diphenylethane-1,2-diamine
CID 100914664
2-(2-methoxyethylsulfanyl)-1-phenyl-N-propylpropan-1-amine
CID 64614505
3-methyl-2-[phenyl(propylamino)methyl]butan-1-ol
CID 64814691
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
2-N-methyl-2-N-pentyl-1-phenyl-1-N-propylbutane-1,2-diamine
CID 63469362
2-methyl-N-(2-methylsulfanylethyl)-1-phenylpropan-1-amine
CID 60697107
N',N',2-trimethyl-1-phenyl-N-propylpropane-1,3-diamine
CID 62618719

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-pentylsulfanyl-1-phenyl-N-propylbutan-1-amine?
The IUPAC name of 3-methyl-2-pentylsulfanyl-1-phenyl-N-propylbutan-1-amine (CID 107763049) is 3-methyl-2-pentylsulfanyl-1-phenyl-N-propylbutan-1-amine.
What is the SMILES notation for 3-methyl-2-pentylsulfanyl-1-phenyl-N-propylbutan-1-amine?
The canonical SMILES for 3-methyl-2-pentylsulfanyl-1-phenyl-N-propylbutan-1-amine is CCCCCSC(C(C)C)C(NCCC)c1ccccc1.
What is the InChIKey of 3-methyl-2-pentylsulfanyl-1-phenyl-N-propylbutan-1-amine?
The InChIKey is YVYOXPLFXYGMGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H33NS/c1-5-7-11-15-21-19(16(3)4)18(20-14-6-2)17-12-9-8-10-13-17/h8-10,12-13,16,18-20H,5-7,11,14-15H2,1-4H3.
What are the key properties of 3-methyl-2-pentylsulfanyl-1-phenyl-N-propylbutan-1-amine?
3-methyl-2-pentylsulfanyl-1-phenyl-N-propylbutan-1-amine has a molecular weight of 307.55 g/mol, XLogP of 5.68, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-pentylsulfanyl-1-phenyl-N-propylbutan-1-amine is sourced from PubChem (CID 107763049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).