1-(2-butylsulfanylphenyl)-N-propylpropan-1-amine

C16H27NS — CID 112678605

IUPAC1-(2-butylsulfanylphenyl)-N-propylpropan-1-amine
SMILESCCCCSc1ccccc1C(CC)NCCC
InChIInChI=1S/C16H27NS/c1-4-7-13-18-16-11-9-8-10-14(16)15(6-3)17-12-5-2/h8-11,15,17H,4-7,12-13H2,1-3H3
InChIKeyJZQZUHBNUVBFGI-UHFFFAOYSA-N
MW265.47 g/mol
LogP5.03
Rot. Bonds9

About 1-(2-butylsulfanylphenyl)-N-propylpropan-1-amine

1-(2-butylsulfanylphenyl)-N-propylpropan-1-amine (PubChem CID 112678605) has the molecular formula C16H27NS and a molecular weight of 265.47 g/mol. Its IUPAC name is 1-(2-butylsulfanylphenyl)-N-propylpropan-1-amine.

Molecular Properties

Compound Name1-(2-butylsulfanylphenyl)-N-propylpropan-1-amine
PubChem CID112678605
Molecular FormulaC16H27NS
Molecular Weight265.47 g/mol
Exact Mass265.19
IUPAC Name1-(2-butylsulfanylphenyl)-N-propylpropan-1-amine
SMILESCCCCSc1ccccc1C(CC)NCCC
InChIInChI=1S/C16H27NS/c1-4-7-13-18-16-11-9-8-10-14(16)15(6-3)17-12-5-2/h8-11,15,17H,4-7,12-13H2,1-3H3
InChIKeyJZQZUHBNUVBFGI-UHFFFAOYSA-N
XLogP5.03
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500265.47
LogP ≤ 55.03
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

3-[2-[1-(propylamino)propyl]phenyl]sulfanylpropan-1-ol
CID 112678712
1-[2-(3-methylbutylsulfanyl)phenyl]-N-propylpropan-1-amine
CID 107750878
(1S)-1-(2-butylsulfanylphenyl)propan-1-ol
CID 103960769
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
2-[2-[1-(propylamino)propyl]phenyl]sulfanyl-1H-pyrimidin-6-one
CID 115995801
N-methyl-1-(2-pentylsulfanylphenyl)ethanamine
CID 107750679
1-(2-fluorophenyl)-N-(3-hydroxysulfanylpropyl)propan-1-amine
CID 143236247
1,2-bis(tricosylsulfanyl)benzene
CID 91011021
1-(2,3-dichlorophenyl)-N-propylpropan-1-amine
CID 62790875

Frequently Asked Questions

What is the IUPAC name of 1-(2-butylsulfanylphenyl)-N-propylpropan-1-amine?
The IUPAC name of 1-(2-butylsulfanylphenyl)-N-propylpropan-1-amine (CID 112678605) is 1-(2-butylsulfanylphenyl)-N-propylpropan-1-amine.
What is the SMILES notation for 1-(2-butylsulfanylphenyl)-N-propylpropan-1-amine?
The canonical SMILES for 1-(2-butylsulfanylphenyl)-N-propylpropan-1-amine is CCCCSc1ccccc1C(CC)NCCC.
What is the InChIKey of 1-(2-butylsulfanylphenyl)-N-propylpropan-1-amine?
The InChIKey is JZQZUHBNUVBFGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NS/c1-4-7-13-18-16-11-9-8-10-14(16)15(6-3)17-12-5-2/h8-11,15,17H,4-7,12-13H2,1-3H3.
What are the key properties of 1-(2-butylsulfanylphenyl)-N-propylpropan-1-amine?
1-(2-butylsulfanylphenyl)-N-propylpropan-1-amine has a molecular weight of 265.47 g/mol, XLogP of 5.03, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-butylsulfanylphenyl)-N-propylpropan-1-amine is sourced from PubChem (CID 112678605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).