N-[[3-[(2-methylphenyl)methylsulfanyl]phenyl]methyl]propan-1-amine

C18H23NS — CID 66349028

IUPACN-[[3-[(2-methylphenyl)methylsulfanyl]phenyl]methyl]propan-1-amine
SMILESCCCNCc1cccc(SCc2ccccc2C)c1
InChIInChI=1S/C18H23NS/c1-3-11-19-13-16-8-6-10-18(12-16)20-14-17-9-5-4-7-15(17)2/h4-10,12,19H,3,11,13-14H2,1-2H3
InChIKeyLDBUIUBEBZSZBN-UHFFFAOYSA-N
MW285.46 g/mol
LogP4.79
Rot. Bonds7

About N-[[3-[(2-methylphenyl)methylsulfanyl]phenyl]methyl]propan-1-amine

N-[[3-[(2-methylphenyl)methylsulfanyl]phenyl]methyl]propan-1-amine (PubChem CID 66349028) has the molecular formula C18H23NS and a molecular weight of 285.46 g/mol. Its IUPAC name is N-[[3-[(2-methylphenyl)methylsulfanyl]phenyl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[3-[(2-methylphenyl)methylsulfanyl]phenyl]methyl]propan-1-amine
PubChem CID66349028
Molecular FormulaC18H23NS
Molecular Weight285.46 g/mol
Exact Mass285.16
IUPAC NameN-[[3-[(2-methylphenyl)methylsulfanyl]phenyl]methyl]propan-1-amine
SMILESCCCNCc1cccc(SCc2ccccc2C)c1
InChIInChI=1S/C18H23NS/c1-3-11-19-13-16-8-6-10-18(12-16)20-14-17-9-5-4-7-15(17)2/h4-10,12,19H,3,11,13-14H2,1-2H3
InChIKeyLDBUIUBEBZSZBN-UHFFFAOYSA-N
XLogP4.79
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.46
LogP ≤ 54.79
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-[[3-[(2-methylphenyl)methylsulfanyl]phenyl]methyl]propan-2-amine
CID 66346908
N-[[3-[(4-bromophenyl)methylsulfanyl]phenyl]methyl]propan-1-amine
CID 66347292
N-[[3-[(3,4-difluorophenyl)methylsulfanyl]phenyl]methyl]propan-1-amine
CID 82926206
N-[[3-[(3-methoxyphenyl)methylsulfanyl]phenyl]methyl]propan-1-amine
CID 66349415
N-[[3-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]phenyl]methyl]propan-1-amine
CID 66349428
N-[(3-nonylsulfanylphenyl)methyl]propan-1-amine
CID 66348443
N-[[3-[(2-methylphenyl)methoxy]phenyl]methyl]propan-1-amine
CID 39368953
N-[[3-(2-phenoxyethylsulfanyl)phenyl]methyl]propan-1-amine
CID 66348247
N-[[3-(1,3-thiazol-5-ylmethylsulfanyl)phenyl]methyl]propan-1-amine
CID 112644518
N-[[3-(1,3-thiazol-4-ylmethylsulfanyl)phenyl]methyl]propan-1-amine
CID 66348256
4-[3-(propylaminomethyl)phenyl]sulfanylbutan-1-ol
CID 66347276
N-[(3-but-3-ynylsulfanylphenyl)methyl]propan-1-amine
CID 66349225

Frequently Asked Questions

What is the IUPAC name of N-[[3-[(2-methylphenyl)methylsulfanyl]phenyl]methyl]propan-1-amine?
The IUPAC name of N-[[3-[(2-methylphenyl)methylsulfanyl]phenyl]methyl]propan-1-amine (CID 66349028) is N-[[3-[(2-methylphenyl)methylsulfanyl]phenyl]methyl]propan-1-amine.
What is the SMILES notation for N-[[3-[(2-methylphenyl)methylsulfanyl]phenyl]methyl]propan-1-amine?
The canonical SMILES for N-[[3-[(2-methylphenyl)methylsulfanyl]phenyl]methyl]propan-1-amine is CCCNCc1cccc(SCc2ccccc2C)c1.
What is the InChIKey of N-[[3-[(2-methylphenyl)methylsulfanyl]phenyl]methyl]propan-1-amine?
The InChIKey is LDBUIUBEBZSZBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NS/c1-3-11-19-13-16-8-6-10-18(12-16)20-14-17-9-5-4-7-15(17)2/h4-10,12,19H,3,11,13-14H2,1-2H3.
What are the key properties of N-[[3-[(2-methylphenyl)methylsulfanyl]phenyl]methyl]propan-1-amine?
N-[[3-[(2-methylphenyl)methylsulfanyl]phenyl]methyl]propan-1-amine has a molecular weight of 285.46 g/mol, XLogP of 4.79, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[(2-methylphenyl)methylsulfanyl]phenyl]methyl]propan-1-amine is sourced from PubChem (CID 66349028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).