N-[(2,3-dimethylphenyl)methyl]-2-prop-2-enylsulfanylethanamine;hydrochloride

C14H22ClNS — CID 115615243

IUPACN-[(2,3-dimethylphenyl)methyl]-2-prop-2-enylsulfanylethanamine;hydrochloride
SMILESC=CCSCCNCc1cccc(C)c1C.Cl
InChIInChI=1S/C14H21NS.ClH/c1-4-9-16-10-8-15-11-14-7-5-6-12(2)13(14)3;/h4-7,15H,1,8-11H2,2-3H3;1H
InChIKeyQLVMQNJQQXOWAM-UHFFFAOYSA-N
MW271.86 g/mol
LogP3.73
Rot. Bonds7

About N-[(2,3-dimethylphenyl)methyl]-2-prop-2-enylsulfanylethanamine;hydrochloride

N-[(2,3-dimethylphenyl)methyl]-2-prop-2-enylsulfanylethanamine;hydrochloride (PubChem CID 115615243) has the molecular formula C14H22ClNS and a molecular weight of 271.86 g/mol. Its IUPAC name is N-[(2,3-dimethylphenyl)methyl]-2-prop-2-enylsulfanylethanamine;hydrochloride.

Molecular Properties

Compound NameN-[(2,3-dimethylphenyl)methyl]-2-prop-2-enylsulfanylethanamine;hydrochloride
PubChem CID115615243
Molecular FormulaC14H22ClNS
Molecular Weight271.86 g/mol
Exact Mass271.12
IUPAC NameN-[(2,3-dimethylphenyl)methyl]-2-prop-2-enylsulfanylethanamine;hydrochloride
SMILESC=CCSCCNCc1cccc(C)c1C.Cl
InChIInChI=1S/C14H21NS.ClH/c1-4-9-16-10-8-15-11-14-7-5-6-12(2)13(14)3;/h4-7,15H,1,8-11H2,2-3H3;1H
InChIKeyQLVMQNJQQXOWAM-UHFFFAOYSA-N
XLogP3.73
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.86
LogP ≤ 53.73
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

2-methyl-6-[(2-prop-2-enylsulfanylethylamino)methyl]phenol
CID 115907019
N-[(2-chlorophenyl)methyl]-2-prop-2-enylsulfanylethanamine;hydrochloride
CID 115615220
N-[(2,4-dimethylphenyl)methyl]-2-prop-2-enylsulfanylethanamine
CID 103647860
2-bromo-6-[(2-prop-2-enylsulfanylethylamino)methyl]phenol;hydrochloride
CID 115615181
2-[(2-prop-2-enylsulfanylethylamino)methyl]benzoic acid
CID 106429829
3-methyl-4-[(2-prop-2-enylsulfanylethylamino)methyl]benzonitrile
CID 106427385
N-[(2,3-dimethylphenyl)methyl]-4-methylsulfanylbutan-1-amine
CID 115639268
N-[(4-ethylphenyl)methyl]-2-prop-2-enylsulfanylethanamine;hydrochloride
CID 115615239
N-[(2,3-dimethylphenyl)methyl]-N',N'-dimethylethane-1,2-diamine
CID 60657470
N-[(2,3-dimethylphenyl)methyl]-2-ethoxyethanamine
CID 60956458
N-[(4-fluoro-3-methylphenyl)methyl]-2-prop-2-enylsulfanylethanamine
CID 103647661
1,2-dimethyl-3-prop-2-enylbenzene;hydrochloride
CID 175387525

Frequently Asked Questions

What is the IUPAC name of N-[(2,3-dimethylphenyl)methyl]-2-prop-2-enylsulfanylethanamine;hydrochloride?
The IUPAC name of N-[(2,3-dimethylphenyl)methyl]-2-prop-2-enylsulfanylethanamine;hydrochloride (CID 115615243) is N-[(2,3-dimethylphenyl)methyl]-2-prop-2-enylsulfanylethanamine;hydrochloride.
What is the SMILES notation for N-[(2,3-dimethylphenyl)methyl]-2-prop-2-enylsulfanylethanamine;hydrochloride?
The canonical SMILES for N-[(2,3-dimethylphenyl)methyl]-2-prop-2-enylsulfanylethanamine;hydrochloride is C=CCSCCNCc1cccc(C)c1C.Cl.
What is the InChIKey of N-[(2,3-dimethylphenyl)methyl]-2-prop-2-enylsulfanylethanamine;hydrochloride?
The InChIKey is QLVMQNJQQXOWAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NS.ClH/c1-4-9-16-10-8-15-11-14-7-5-6-12(2)13(14)3;/h4-7,15H,1,8-11H2,2-3H3;1H.
What are the key properties of N-[(2,3-dimethylphenyl)methyl]-2-prop-2-enylsulfanylethanamine;hydrochloride?
N-[(2,3-dimethylphenyl)methyl]-2-prop-2-enylsulfanylethanamine;hydrochloride has a molecular weight of 271.86 g/mol, XLogP of 3.73, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,3-dimethylphenyl)methyl]-2-prop-2-enylsulfanylethanamine;hydrochloride is sourced from PubChem (CID 115615243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).