N-[(4-benzylsulfanylphenyl)methyl]propan-1-amine

C17H21NS — CID 63805583

IUPACN-[(4-benzylsulfanylphenyl)methyl]propan-1-amine
SMILESCCCNCc1ccc(SCc2ccccc2)cc1
InChIInChI=1S/C17H21NS/c1-2-12-18-13-15-8-10-17(11-9-15)19-14-16-6-4-3-5-7-16/h3-11,18H,2,12-14H2,1H3
InChIKeyHZIIDHNYAGWDBT-UHFFFAOYSA-N
MW271.43 g/mol
LogP4.48
Rot. Bonds7

About N-[(4-benzylsulfanylphenyl)methyl]propan-1-amine

N-[(4-benzylsulfanylphenyl)methyl]propan-1-amine (PubChem CID 63805583) has the molecular formula C17H21NS and a molecular weight of 271.43 g/mol. Its IUPAC name is N-[(4-benzylsulfanylphenyl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[(4-benzylsulfanylphenyl)methyl]propan-1-amine
PubChem CID63805583
Molecular FormulaC17H21NS
Molecular Weight271.43 g/mol
Exact Mass271.14
IUPAC NameN-[(4-benzylsulfanylphenyl)methyl]propan-1-amine
SMILESCCCNCc1ccc(SCc2ccccc2)cc1
InChIInChI=1S/C17H21NS/c1-2-12-18-13-15-8-10-17(11-9-15)19-14-16-6-4-3-5-7-16/h3-11,18H,2,12-14H2,1H3
InChIKeyHZIIDHNYAGWDBT-UHFFFAOYSA-N
XLogP4.48
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.43
LogP ≤ 54.48
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

N-[(4-phenylsulfanylphenyl)methyl]propan-1-amine
CID 19069438
N-benzylpropan-1-amine;ethane;propane
CID 145164103
N-[[3-[(4-bromophenyl)methylsulfanyl]phenyl]methyl]propan-1-amine
CID 66347292
N-[(4-ethylphenyl)methyl]propan-1-amine
CID 4716655
N-[[4-(3,3-dimethylbutylsulfanyl)phenyl]methyl]propan-1-amine
CID 113384839
N-[[3-[(3,4-difluorophenyl)methylsulfanyl]phenyl]methyl]propan-1-amine
CID 82926206
N-[[4-[(5-bromo-2-pyridinyl)methylsulfanyl]phenyl]methyl]propan-1-amine
CID 104811524
N-benzylpropan-1-amine;nitromethane
CID 90801656
1-benzylsulfanyl-4-methylbenzene
CID 10940369
1-benzylsulfanyl-4-methylsulfanylbenzene
CID 13058449
N-[[4-(2-fluorophenyl)sulfanylphenyl]methyl]propan-1-amine
CID 63806640
N-[(4-pent-3-ynylsulfanylphenyl)methyl]propan-1-amine
CID 113455926

Frequently Asked Questions

What is the IUPAC name of N-[(4-benzylsulfanylphenyl)methyl]propan-1-amine?
The IUPAC name of N-[(4-benzylsulfanylphenyl)methyl]propan-1-amine (CID 63805583) is N-[(4-benzylsulfanylphenyl)methyl]propan-1-amine.
What is the SMILES notation for N-[(4-benzylsulfanylphenyl)methyl]propan-1-amine?
The canonical SMILES for N-[(4-benzylsulfanylphenyl)methyl]propan-1-amine is CCCNCc1ccc(SCc2ccccc2)cc1.
What is the InChIKey of N-[(4-benzylsulfanylphenyl)methyl]propan-1-amine?
The InChIKey is HZIIDHNYAGWDBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NS/c1-2-12-18-13-15-8-10-17(11-9-15)19-14-16-6-4-3-5-7-16/h3-11,18H,2,12-14H2,1H3.
What are the key properties of N-[(4-benzylsulfanylphenyl)methyl]propan-1-amine?
N-[(4-benzylsulfanylphenyl)methyl]propan-1-amine has a molecular weight of 271.43 g/mol, XLogP of 4.48, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-benzylsulfanylphenyl)methyl]propan-1-amine is sourced from PubChem (CID 63805583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).