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

C18H23NOS — CID 66349415

IUPACN-[[3-[(3-methoxyphenyl)methylsulfanyl]phenyl]methyl]propan-1-amine
SMILESCCCNCc1cccc(SCc2cccc(OC)c2)c1
InChIInChI=1S/C18H23NOS/c1-3-10-19-13-15-6-5-9-18(12-15)21-14-16-7-4-8-17(11-16)20-2/h4-9,11-12,19H,3,10,13-14H2,1-2H3
InChIKeyLSDXJRSXZFTYFZ-UHFFFAOYSA-N
MW301.46 g/mol
LogP4.49
Rot. Bonds8

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

N-[[3-[(3-methoxyphenyl)methylsulfanyl]phenyl]methyl]propan-1-amine (PubChem CID 66349415) has the molecular formula C18H23NOS and a molecular weight of 301.46 g/mol. Its IUPAC name is N-[[3-[(3-methoxyphenyl)methylsulfanyl]phenyl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[3-[(3-methoxyphenyl)methylsulfanyl]phenyl]methyl]propan-1-amine
PubChem CID66349415
Molecular FormulaC18H23NOS
Molecular Weight301.46 g/mol
Exact Mass301.15
IUPAC NameN-[[3-[(3-methoxyphenyl)methylsulfanyl]phenyl]methyl]propan-1-amine
SMILESCCCNCc1cccc(SCc2cccc(OC)c2)c1
InChIInChI=1S/C18H23NOS/c1-3-10-19-13-15-6-5-9-18(12-15)21-14-16-7-4-8-17(11-16)20-2/h4-9,11-12,19H,3,10,13-14H2,1-2H3
InChIKeyLSDXJRSXZFTYFZ-UHFFFAOYSA-N
XLogP4.49
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.46
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[[3-[(3,4-difluorophenyl)methylsulfanyl]phenyl]methyl]propan-1-amine
CID 82926206
N-[[3-[(4-bromophenyl)methylsulfanyl]phenyl]methyl]propan-1-amine
CID 66347292
N-[[3-(2-phenoxyethylsulfanyl)phenyl]methyl]propan-1-amine
CID 66348247
N-[[3-[(2-methylphenyl)methylsulfanyl]phenyl]methyl]propan-1-amine
CID 66349028
N-[(3-nonylsulfanylphenyl)methyl]propan-1-amine
CID 66348443
N-[[3-(3-ethoxypropylsulfanyl)phenyl]methyl]propan-1-amine
CID 66347667
N-[[3-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]phenyl]methyl]ethanamine
CID 66348431
4-iodo-N-[(3-methoxyphenyl)methyl]butan-1-amine
CID 106844685
2-methoxy-N-[(3-methoxyphenyl)methyl]ethanamine;hydrochloride
CID 17295666
N-[[3-(2,4-dimethoxyphenyl)phenyl]methyl]propan-1-amine
CID 61034037
N-[[3-(4-methoxy-2-methylphenyl)phenyl]methyl]propan-1-amine
CID 61034428
N-[[3-(1,3-thiazol-4-ylmethylsulfanyl)phenyl]methyl]propan-1-amine
CID 66348256

Frequently Asked Questions

What is the IUPAC name of N-[[3-[(3-methoxyphenyl)methylsulfanyl]phenyl]methyl]propan-1-amine?
The IUPAC name of N-[[3-[(3-methoxyphenyl)methylsulfanyl]phenyl]methyl]propan-1-amine (CID 66349415) is N-[[3-[(3-methoxyphenyl)methylsulfanyl]phenyl]methyl]propan-1-amine.
What is the SMILES notation for N-[[3-[(3-methoxyphenyl)methylsulfanyl]phenyl]methyl]propan-1-amine?
The canonical SMILES for N-[[3-[(3-methoxyphenyl)methylsulfanyl]phenyl]methyl]propan-1-amine is CCCNCc1cccc(SCc2cccc(OC)c2)c1.
What is the InChIKey of N-[[3-[(3-methoxyphenyl)methylsulfanyl]phenyl]methyl]propan-1-amine?
The InChIKey is LSDXJRSXZFTYFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NOS/c1-3-10-19-13-15-6-5-9-18(12-15)21-14-16-7-4-8-17(11-16)20-2/h4-9,11-12,19H,3,10,13-14H2,1-2H3.
What are the key properties of N-[[3-[(3-methoxyphenyl)methylsulfanyl]phenyl]methyl]propan-1-amine?
N-[[3-[(3-methoxyphenyl)methylsulfanyl]phenyl]methyl]propan-1-amine has a molecular weight of 301.46 g/mol, XLogP of 4.49, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[(3-methoxyphenyl)methylsulfanyl]phenyl]methyl]propan-1-amine is sourced from PubChem (CID 66349415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).