N-[(2,3-dichlorophenyl)methyl]-2-prop-2-ynylsulfanylethanamine

C12H13Cl2NS — CID 115642880

IUPACN-[(2,3-dichlorophenyl)methyl]-2-prop-2-ynylsulfanylethanamine
SMILESC#CCSCCNCc1cccc(Cl)c1Cl
InChIInChI=1S/C12H13Cl2NS/c1-2-7-16-8-6-15-9-10-4-3-5-11(13)12(10)14/h1,3-5,15H,6-9H2
InChIKeyFWXARIFVXDBBGJ-UHFFFAOYSA-N
MW274.22 g/mol
LogP3.45
Rot. Bonds6

About N-[(2,3-dichlorophenyl)methyl]-2-prop-2-ynylsulfanylethanamine

N-[(2,3-dichlorophenyl)methyl]-2-prop-2-ynylsulfanylethanamine (PubChem CID 115642880) has the molecular formula C12H13Cl2NS and a molecular weight of 274.22 g/mol. Its IUPAC name is N-[(2,3-dichlorophenyl)methyl]-2-prop-2-ynylsulfanylethanamine.

Molecular Properties

Compound NameN-[(2,3-dichlorophenyl)methyl]-2-prop-2-ynylsulfanylethanamine
PubChem CID115642880
Molecular FormulaC12H13Cl2NS
Molecular Weight274.22 g/mol
Exact Mass273.01
IUPAC NameN-[(2,3-dichlorophenyl)methyl]-2-prop-2-ynylsulfanylethanamine
SMILESC#CCSCCNCc1cccc(Cl)c1Cl
InChIInChI=1S/C12H13Cl2NS/c1-2-7-16-8-6-15-9-10-4-3-5-11(13)12(10)14/h1,3-5,15H,6-9H2
InChIKeyFWXARIFVXDBBGJ-UHFFFAOYSA-N
XLogP3.45
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.22
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[(2-chlorophenyl)methyl]-2-prop-2-ynylsulfanylethanamine
CID 115642950
N-[(2-chloro-3-pyridinyl)methyl]-2-prop-2-ynylsulfanylethanamine
CID 115642873
N-[(2,3-dichlorophenyl)methyl]hex-5-yn-1-amine
CID 115694161
N-[(2-ethoxyphenyl)methyl]-2-prop-2-ynylsulfanylethanamine
CID 113240149
N-[(4-chloro-3-fluorophenyl)methyl]-2-prop-2-ynylsulfanylethanamine
CID 115642911
5-[(2,3-dichlorophenyl)methylamino]-2-methylpentan-1-ol
CID 103859612
N-[(2,3-dichlorophenyl)methyl]-3-methylbutan-1-amine;hydrochloride
CID 17206866
4-[(2-prop-2-ynylsulfanylethylamino)methyl]phenol
CID 102809707
N-benzyl-2-[(2-chlorophenyl)methylsulfanyl]ethanamine
CID 103289927
N-[(1-methylpyrrol-2-yl)methyl]-2-prop-2-ynylsulfanylethanamine
CID 115642858
N-[(2,3-dichlorophenyl)methyl]-N'-ethyl-N'-propylethane-1,2-diamine
CID 114132479
N-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methyl]-2-prop-2-ynylsulfanylethanamine
CID 106426179

Frequently Asked Questions

What is the IUPAC name of N-[(2,3-dichlorophenyl)methyl]-2-prop-2-ynylsulfanylethanamine?
The IUPAC name of N-[(2,3-dichlorophenyl)methyl]-2-prop-2-ynylsulfanylethanamine (CID 115642880) is N-[(2,3-dichlorophenyl)methyl]-2-prop-2-ynylsulfanylethanamine.
What is the SMILES notation for N-[(2,3-dichlorophenyl)methyl]-2-prop-2-ynylsulfanylethanamine?
The canonical SMILES for N-[(2,3-dichlorophenyl)methyl]-2-prop-2-ynylsulfanylethanamine is C#CCSCCNCc1cccc(Cl)c1Cl.
What is the InChIKey of N-[(2,3-dichlorophenyl)methyl]-2-prop-2-ynylsulfanylethanamine?
The InChIKey is FWXARIFVXDBBGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13Cl2NS/c1-2-7-16-8-6-15-9-10-4-3-5-11(13)12(10)14/h1,3-5,15H,6-9H2.
What are the key properties of N-[(2,3-dichlorophenyl)methyl]-2-prop-2-ynylsulfanylethanamine?
N-[(2,3-dichlorophenyl)methyl]-2-prop-2-ynylsulfanylethanamine has a molecular weight of 274.22 g/mol, XLogP of 3.45, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,3-dichlorophenyl)methyl]-2-prop-2-ynylsulfanylethanamine is sourced from PubChem (CID 115642880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).