N-[2-(4-methylphenyl)sulfanylethyl]-3-phenoxypropan-1-amine;hydrochloride

C18H24ClNOS — CID 18793106

IUPACN-[2-(4-methylphenyl)sulfanylethyl]-3-phenoxypropan-1-amine;hydrochloride
SMILESCc1ccc(SCCNCCCOc2ccccc2)cc1.Cl
InChIInChI=1S/C18H23NOS.ClH/c1-16-8-10-18(11-9-16)21-15-13-19-12-5-14-20-17-6-3-2-4-7-17;/h2-4,6-11,19H,5,12-15H2,1H3;1H
InChIKeyRKYXZAGZYVJOTC-UHFFFAOYSA-N
MW337.92 g/mol
LogP4.57
Rot. Bonds9

About N-[2-(4-methylphenyl)sulfanylethyl]-3-phenoxypropan-1-amine;hydrochloride

N-[2-(4-methylphenyl)sulfanylethyl]-3-phenoxypropan-1-amine;hydrochloride (PubChem CID 18793106) has the molecular formula C18H24ClNOS and a molecular weight of 337.92 g/mol. Its IUPAC name is N-[2-(4-methylphenyl)sulfanylethyl]-3-phenoxypropan-1-amine;hydrochloride.

Molecular Properties

Compound NameN-[2-(4-methylphenyl)sulfanylethyl]-3-phenoxypropan-1-amine;hydrochloride
PubChem CID18793106
Molecular FormulaC18H24ClNOS
Molecular Weight337.92 g/mol
Exact Mass337.13
IUPAC NameN-[2-(4-methylphenyl)sulfanylethyl]-3-phenoxypropan-1-amine;hydrochloride
SMILESCc1ccc(SCCNCCCOc2ccccc2)cc1.Cl
InChIInChI=1S/C18H23NOS.ClH/c1-16-8-10-18(11-9-16)21-15-13-19-12-5-14-20-17-6-3-2-4-7-17;/h2-4,6-11,19H,5,12-15H2,1H3;1H
InChIKeyRKYXZAGZYVJOTC-UHFFFAOYSA-N
XLogP4.57
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.92
LogP ≤ 54.57
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

1-methyl-4-(3-phenoxypropylsulfanyl)benzene
CID 101473758
N-[2-(4-methylphenoxy)ethyl]-2-phenoxyethanamine;hydrochloride
CID 18793114
3-phenoxy-N-(3-phenoxypropyl)propan-1-amine;hydrochloride
CID 18793133
1-methyl-4-(2-phenylsulfanylethoxy)benzene
CID 21280733
N-[2-(4-methylphenyl)sulfanylethyl]-2-phenoxyacetamide
CID 3117798
N',N'-dimethyl-N-[2-(4-methylphenyl)sulfanylethyl]propane-1,3-diamine
CID 60686767
2-(4-methylphenoxy)-N-[2-(4-methylphenoxy)ethyl]ethanamine
CID 18793139
2-phenylsulfanyl-N-[2-[2-(2-phenylsulfanylethylamino)ethyldisulfanyl]ethyl]ethanamine
CID 6431756
3-(4-methylphenoxy)-N-propylpropan-1-amine
CID 29015066
3-methylsulfanyl-N-(2-phenylsulfanylethyl)propan-1-amine
CID 60669246
N-[2-(2-methoxyethoxy)ethyl]-3-phenoxypropan-1-amine
CID 62937995
N'-(2-phenylsulfanylethyl)ethane-1,2-diamine;dihydrochloride
CID 11708797

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-methylphenyl)sulfanylethyl]-3-phenoxypropan-1-amine;hydrochloride?
The IUPAC name of N-[2-(4-methylphenyl)sulfanylethyl]-3-phenoxypropan-1-amine;hydrochloride (CID 18793106) is N-[2-(4-methylphenyl)sulfanylethyl]-3-phenoxypropan-1-amine;hydrochloride.
What is the SMILES notation for N-[2-(4-methylphenyl)sulfanylethyl]-3-phenoxypropan-1-amine;hydrochloride?
The canonical SMILES for N-[2-(4-methylphenyl)sulfanylethyl]-3-phenoxypropan-1-amine;hydrochloride is Cc1ccc(SCCNCCCOc2ccccc2)cc1.Cl.
What is the InChIKey of N-[2-(4-methylphenyl)sulfanylethyl]-3-phenoxypropan-1-amine;hydrochloride?
The InChIKey is RKYXZAGZYVJOTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NOS.ClH/c1-16-8-10-18(11-9-16)21-15-13-19-12-5-14-20-17-6-3-2-4-7-17;/h2-4,6-11,19H,5,12-15H2,1H3;1H.
What are the key properties of N-[2-(4-methylphenyl)sulfanylethyl]-3-phenoxypropan-1-amine;hydrochloride?
N-[2-(4-methylphenyl)sulfanylethyl]-3-phenoxypropan-1-amine;hydrochloride has a molecular weight of 337.92 g/mol, XLogP of 4.57, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-methylphenyl)sulfanylethyl]-3-phenoxypropan-1-amine;hydrochloride is sourced from PubChem (CID 18793106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).