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

C12H17Cl2NS — CID 115615220

IUPACN-[(2-chlorophenyl)methyl]-2-prop-2-enylsulfanylethanamine;hydrochloride
SMILESC=CCSCCNCc1ccccc1Cl.Cl
InChIInChI=1S/C12H16ClNS.ClH/c1-2-8-15-9-7-14-10-11-5-3-4-6-12(11)13;/h2-6,14H,1,7-10H2;1H
InChIKeyINJWQTZYKXCGRR-UHFFFAOYSA-N
MW278.25 g/mol
LogP3.77
Rot. Bonds7

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

N-[(2-chlorophenyl)methyl]-2-prop-2-enylsulfanylethanamine;hydrochloride (PubChem CID 115615220) has the molecular formula C12H17Cl2NS and a molecular weight of 278.25 g/mol. Its IUPAC name is N-[(2-chlorophenyl)methyl]-2-prop-2-enylsulfanylethanamine;hydrochloride.

Molecular Properties

Compound NameN-[(2-chlorophenyl)methyl]-2-prop-2-enylsulfanylethanamine;hydrochloride
PubChem CID115615220
Molecular FormulaC12H17Cl2NS
Molecular Weight278.25 g/mol
Exact Mass277.05
IUPAC NameN-[(2-chlorophenyl)methyl]-2-prop-2-enylsulfanylethanamine;hydrochloride
SMILESC=CCSCCNCc1ccccc1Cl.Cl
InChIInChI=1S/C12H16ClNS.ClH/c1-2-8-15-9-7-14-10-11-5-3-4-6-12(11)13;/h2-6,14H,1,7-10H2;1H
InChIKeyINJWQTZYKXCGRR-UHFFFAOYSA-N
XLogP3.77
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.25
LogP ≤ 53.77
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

N-[(2,3-dimethylphenyl)methyl]-2-prop-2-enylsulfanylethanamine;hydrochloride
CID 115615243
N-[(2-chloro-4-fluorophenyl)methyl]-2-prop-2-enylsulfanylethanamine
CID 115732344
1-[(2-chlorophenyl)methyl]-2-methyl-3-(2-prop-2-enylsulfanylethyl)guanidine
CID 111175071
N-[(2-chloro-6-fluorophenyl)methyl]-2-prop-2-enylsulfanylethanamine
CID 103647790
2-[(2-prop-2-enylsulfanylethylamino)methyl]benzoic acid
CID 106429829
N-[(2-chlorophenyl)methyl]-2-prop-2-ynylsulfanylethanamine
CID 115642950
2-methyl-6-[(2-prop-2-enylsulfanylethylamino)methyl]phenol
CID 115907019
N-[(5-chlorothiophen-2-yl)methyl]-2-prop-2-enylsulfanylethanamine;hydrochloride
CID 115615198
2-tert-butylsulfanyl-N-[(2-chlorophenyl)methyl]ethanamine;hydrochloride
CID 115614504
N'-[(2-chlorophenyl)methyl]-N-[2-[2-[7-[(2-chlorophenyl)methylamino]heptylamino]ethyldisulfanyl]ethyl]heptane-1,7-diamine;hydrochloride
CID 90679903
N-[(4-ethylphenyl)methyl]-2-prop-2-enylsulfanylethanamine;hydrochloride
CID 115615239
N-benzyl-2-[(2-chlorophenyl)methylsulfanyl]ethanamine
CID 103289927

Frequently Asked Questions

What is the IUPAC name of N-[(2-chlorophenyl)methyl]-2-prop-2-enylsulfanylethanamine;hydrochloride?
The IUPAC name of N-[(2-chlorophenyl)methyl]-2-prop-2-enylsulfanylethanamine;hydrochloride (CID 115615220) is N-[(2-chlorophenyl)methyl]-2-prop-2-enylsulfanylethanamine;hydrochloride.
What is the SMILES notation for N-[(2-chlorophenyl)methyl]-2-prop-2-enylsulfanylethanamine;hydrochloride?
The canonical SMILES for N-[(2-chlorophenyl)methyl]-2-prop-2-enylsulfanylethanamine;hydrochloride is C=CCSCCNCc1ccccc1Cl.Cl.
What is the InChIKey of N-[(2-chlorophenyl)methyl]-2-prop-2-enylsulfanylethanamine;hydrochloride?
The InChIKey is INJWQTZYKXCGRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClNS.ClH/c1-2-8-15-9-7-14-10-11-5-3-4-6-12(11)13;/h2-6,14H,1,7-10H2;1H.
What are the key properties of N-[(2-chlorophenyl)methyl]-2-prop-2-enylsulfanylethanamine;hydrochloride?
N-[(2-chlorophenyl)methyl]-2-prop-2-enylsulfanylethanamine;hydrochloride has a molecular weight of 278.25 g/mol, XLogP of 3.77, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chlorophenyl)methyl]-2-prop-2-enylsulfanylethanamine;hydrochloride is sourced from PubChem (CID 115615220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).