N-[(4-ethylphenyl)methyl]-2-prop-2-enylsulfanylethanamine;hydrochloride

C14H22ClNS — CID 115615239

IUPACN-[(4-ethylphenyl)methyl]-2-prop-2-enylsulfanylethanamine;hydrochloride
SMILESC=CCSCCNCc1ccc(CC)cc1.Cl
InChIInChI=1S/C14H21NS.ClH/c1-3-10-16-11-9-15-12-14-7-5-13(4-2)6-8-14;/h3,5-8,15H,1,4,9-12H2,2H3;1H
InChIKeyANFNQMQIOSOPTB-UHFFFAOYSA-N
MW271.86 g/mol
LogP3.68
Rot. Bonds8

About N-[(4-ethylphenyl)methyl]-2-prop-2-enylsulfanylethanamine;hydrochloride

N-[(4-ethylphenyl)methyl]-2-prop-2-enylsulfanylethanamine;hydrochloride (PubChem CID 115615239) has the molecular formula C14H22ClNS and a molecular weight of 271.86 g/mol. Its IUPAC name is N-[(4-ethylphenyl)methyl]-2-prop-2-enylsulfanylethanamine;hydrochloride.

Molecular Properties

Compound NameN-[(4-ethylphenyl)methyl]-2-prop-2-enylsulfanylethanamine;hydrochloride
PubChem CID115615239
Molecular FormulaC14H22ClNS
Molecular Weight271.86 g/mol
Exact Mass271.12
IUPAC NameN-[(4-ethylphenyl)methyl]-2-prop-2-enylsulfanylethanamine;hydrochloride
SMILESC=CCSCCNCc1ccc(CC)cc1.Cl
InChIInChI=1S/C14H21NS.ClH/c1-3-10-16-11-9-15-12-14-7-5-13(4-2)6-8-14;/h3,5-8,15H,1,4,9-12H2,2H3;1H
InChIKeyANFNQMQIOSOPTB-UHFFFAOYSA-N
XLogP3.68
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.86
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[(2-prop-2-enylsulfanylethylamino)methyl]benzonitrile;hydrochloride
CID 115615190
N-[(4-nitrophenyl)methyl]-2-prop-2-enylsulfanylethanamine
CID 103647770
N-[(4-fluoro-3-methylphenyl)methyl]-2-prop-2-enylsulfanylethanamine
CID 103647661
N-[(3-bromo-4-fluorophenyl)methyl]-2-prop-2-enylsulfanylethanamine;hydrochloride
CID 115615242
3-[2-[(4-ethylphenyl)methylamino]ethylsulfanyl]propan-1-ol
CID 103649185
2-prop-2-enylsulfanyl-N-(thiophen-3-ylmethyl)ethanamine
CID 103647779
N-[(3-ethoxy-4-methoxyphenyl)methyl]-2-prop-2-enylsulfanylethanamine
CID 103647846
N-[(4-ethylphenyl)methyl]propan-1-amine
CID 4716655
2-ethylsulfanyl-N-(2-prop-2-enylsulfanylethyl)ethanamine
CID 104668793
N-[(2-chlorophenyl)methyl]-2-prop-2-enylsulfanylethanamine;hydrochloride
CID 115615220
N-[(1-methylpyrazol-4-yl)methyl]-2-prop-2-enylsulfanylethanamine
CID 103647744
N-[(2,3-dimethylphenyl)methyl]-2-prop-2-enylsulfanylethanamine;hydrochloride
CID 115615243

Frequently Asked Questions

What is the IUPAC name of N-[(4-ethylphenyl)methyl]-2-prop-2-enylsulfanylethanamine;hydrochloride?
The IUPAC name of N-[(4-ethylphenyl)methyl]-2-prop-2-enylsulfanylethanamine;hydrochloride (CID 115615239) is N-[(4-ethylphenyl)methyl]-2-prop-2-enylsulfanylethanamine;hydrochloride.
What is the SMILES notation for N-[(4-ethylphenyl)methyl]-2-prop-2-enylsulfanylethanamine;hydrochloride?
The canonical SMILES for N-[(4-ethylphenyl)methyl]-2-prop-2-enylsulfanylethanamine;hydrochloride is C=CCSCCNCc1ccc(CC)cc1.Cl.
What is the InChIKey of N-[(4-ethylphenyl)methyl]-2-prop-2-enylsulfanylethanamine;hydrochloride?
The InChIKey is ANFNQMQIOSOPTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NS.ClH/c1-3-10-16-11-9-15-12-14-7-5-13(4-2)6-8-14;/h3,5-8,15H,1,4,9-12H2,2H3;1H.
What are the key properties of N-[(4-ethylphenyl)methyl]-2-prop-2-enylsulfanylethanamine;hydrochloride?
N-[(4-ethylphenyl)methyl]-2-prop-2-enylsulfanylethanamine;hydrochloride has a molecular weight of 271.86 g/mol, XLogP of 3.68, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-ethylphenyl)methyl]-2-prop-2-enylsulfanylethanamine;hydrochloride is sourced from PubChem (CID 115615239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).