1-[2-(3-methylbutylsulfanyl)phenyl]-N-propylpropan-1-amine

C17H29NS — CID 107750878

IUPAC1-[2-(3-methylbutylsulfanyl)phenyl]-N-propylpropan-1-amine
SMILESCCCNC(CC)c1ccccc1SCCC(C)C
InChIInChI=1S/C17H29NS/c1-5-12-18-16(6-2)15-9-7-8-10-17(15)19-13-11-14(3)4/h7-10,14,16,18H,5-6,11-13H2,1-4H3
InChIKeyLTMDMTZBHOKEHN-UHFFFAOYSA-N
MW279.49 g/mol
LogP5.28
Rot. Bonds9

About 1-[2-(3-methylbutylsulfanyl)phenyl]-N-propylpropan-1-amine

1-[2-(3-methylbutylsulfanyl)phenyl]-N-propylpropan-1-amine (PubChem CID 107750878) has the molecular formula C17H29NS and a molecular weight of 279.49 g/mol. Its IUPAC name is 1-[2-(3-methylbutylsulfanyl)phenyl]-N-propylpropan-1-amine.

Molecular Properties

Compound Name1-[2-(3-methylbutylsulfanyl)phenyl]-N-propylpropan-1-amine
PubChem CID107750878
Molecular FormulaC17H29NS
Molecular Weight279.49 g/mol
Exact Mass279.20
IUPAC Name1-[2-(3-methylbutylsulfanyl)phenyl]-N-propylpropan-1-amine
SMILESCCCNC(CC)c1ccccc1SCCC(C)C
InChIInChI=1S/C17H29NS/c1-5-12-18-16(6-2)15-9-7-8-10-17(15)19-13-11-14(3)4/h7-10,14,16,18H,5-6,11-13H2,1-4H3
InChIKeyLTMDMTZBHOKEHN-UHFFFAOYSA-N
XLogP5.28
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500279.49
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 1-[2-(3-methylbutylsulfanyl)phenyl]-N-propylpropan-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(2-butylsulfanylphenyl)-N-propylpropan-1-amine
CID 112678605
3-[2-[1-(propylamino)propyl]phenyl]sulfanylpropan-1-ol
CID 112678712
N-propyl-1-[2-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]propan-1-amine
CID 112678548
1-[2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]phenyl]-N-propylpropan-1-amine
CID 115995796
1-(2-methoxyphenyl)-N-propylpropan-1-amine
CID 43279174
1-[2-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanyl]phenyl]-N-propylpropan-1-amine
CID 115995903
N-butan-2-yl-N-methyl-2-[1-(propylamino)propyl]aniline
CID 112677858
1-[2-(4-methylpentan-2-yloxy)phenyl]-N-propylpropan-1-amine
CID 115995505
2-[2-[1-(propylamino)propyl]phenyl]sulfanyl-1H-pyrimidin-6-one
CID 115995801
1-[2,4-di(propan-2-yl)phenyl]-N-propylpropan-1-amine
CID 43496442
N-[1-(2-methoxyphenyl)propyl]-5-methylhexan-1-amine
CID 115324466
4-(2-methoxyphenyl)sulfanyl-N-propylbutan-2-amine
CID 64628326

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-methylbutylsulfanyl)phenyl]-N-propylpropan-1-amine?
The IUPAC name of 1-[2-(3-methylbutylsulfanyl)phenyl]-N-propylpropan-1-amine (CID 107750878) is 1-[2-(3-methylbutylsulfanyl)phenyl]-N-propylpropan-1-amine.
What is the SMILES notation for 1-[2-(3-methylbutylsulfanyl)phenyl]-N-propylpropan-1-amine?
The canonical SMILES for 1-[2-(3-methylbutylsulfanyl)phenyl]-N-propylpropan-1-amine is CCCNC(CC)c1ccccc1SCCC(C)C.
What is the InChIKey of 1-[2-(3-methylbutylsulfanyl)phenyl]-N-propylpropan-1-amine?
The InChIKey is LTMDMTZBHOKEHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29NS/c1-5-12-18-16(6-2)15-9-7-8-10-17(15)19-13-11-14(3)4/h7-10,14,16,18H,5-6,11-13H2,1-4H3.
What are the key properties of 1-[2-(3-methylbutylsulfanyl)phenyl]-N-propylpropan-1-amine?
1-[2-(3-methylbutylsulfanyl)phenyl]-N-propylpropan-1-amine has a molecular weight of 279.49 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 1-[2-(3-methylbutylsulfanyl)phenyl]-N-propylpropan-1-amine is sourced from PubChem (CID 107750878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).