4-(4-propylsulfanylphenyl)butan-1-amine

C13H21NS — CID 83935745

IUPAC4-(4-propylsulfanylphenyl)butan-1-amine
SMILESCCCSc1ccc(CCCCN)cc1
InChIInChI=1S/C13H21NS/c1-2-11-15-13-8-6-12(7-9-13)5-3-4-10-14/h6-9H,2-5,10-11,14H2,1H3
InChIKeyMKICSCMNFANAEO-UHFFFAOYSA-N
MW223.38 g/mol
LogP3.47
Rot. Bonds7

About 4-(4-propylsulfanylphenyl)butan-1-amine

4-(4-propylsulfanylphenyl)butan-1-amine (PubChem CID 83935745) has the molecular formula C13H21NS and a molecular weight of 223.38 g/mol. Its IUPAC name is 4-(4-propylsulfanylphenyl)butan-1-amine.

Molecular Properties

Compound Name4-(4-propylsulfanylphenyl)butan-1-amine
PubChem CID83935745
Molecular FormulaC13H21NS
Molecular Weight223.38 g/mol
Exact Mass223.14
IUPAC Name4-(4-propylsulfanylphenyl)butan-1-amine
SMILESCCCSc1ccc(CCCCN)cc1
InChIInChI=1S/C13H21NS/c1-2-11-15-13-8-6-12(7-9-13)5-3-4-10-14/h6-9H,2-5,10-11,14H2,1H3
InChIKeyMKICSCMNFANAEO-UHFFFAOYSA-N
XLogP3.47
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.38
LogP ≤ 53.47
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

4-(4-methylsulfanylphenyl)butan-1-amine
CID 10559771
6-(4-propylphenyl)hexan-1-amine
CID 65300510
4-[4-(4-aminobutyl)phenyl]butan-1-amine
CID 13016028
1-decylsulfanyl-4-(4-pentylphenyl)benzene
CID 70386914
1-butylsulfanyl-4-propylbenzene
CID 139386547
1-[(Z)-pent-3-enyl]-4-propylsulfanylbenzene
CID 83935766
1-hexyl-4-[4-(4-hexylsulfanylphenyl)buta-1,3-diynyl]benzene
CID 151473865
3-(4-nonylphenyl)sulfanylpropanoic acid
CID 71334384
4-(4-heptylphenoxy)butan-1-amine
CID 164576429
[4-(4-aminobutyl)phenyl]methanol
CID 11550093
3-[4-(cyclopropylmethylsulfanyl)phenyl]propan-1-amine
CID 117317151
3-[4-(3-aminopropyl)phenyl]propan-1-amine;dihydrochloride
CID 22743257

Frequently Asked Questions

What is the IUPAC name of 4-(4-propylsulfanylphenyl)butan-1-amine?
The IUPAC name of 4-(4-propylsulfanylphenyl)butan-1-amine (CID 83935745) is 4-(4-propylsulfanylphenyl)butan-1-amine.
What is the SMILES notation for 4-(4-propylsulfanylphenyl)butan-1-amine?
The canonical SMILES for 4-(4-propylsulfanylphenyl)butan-1-amine is CCCSc1ccc(CCCCN)cc1.
What is the InChIKey of 4-(4-propylsulfanylphenyl)butan-1-amine?
The InChIKey is MKICSCMNFANAEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NS/c1-2-11-15-13-8-6-12(7-9-13)5-3-4-10-14/h6-9H,2-5,10-11,14H2,1H3.
What are the key properties of 4-(4-propylsulfanylphenyl)butan-1-amine?
4-(4-propylsulfanylphenyl)butan-1-amine has a molecular weight of 223.38 g/mol, XLogP of 3.47, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-propylsulfanylphenyl)butan-1-amine is sourced from PubChem (CID 83935745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).