2-chloro-1-N-(2-prop-2-ynylsulfanylethyl)benzene-1,4-diamine

C11H13ClN2S — CID 106426181

IUPAC2-chloro-1-N-(2-prop-2-ynylsulfanylethyl)benzene-1,4-diamine
SMILESC#CCSCCNc1ccc(N)cc1Cl
InChIInChI=1S/C11H13ClN2S/c1-2-6-15-7-5-14-11-4-3-9(13)8-10(11)12/h1,3-4,8,14H,5-7,13H2
InChIKeyIUAZFENYMBKREZ-UHFFFAOYSA-N
MW240.76 g/mol
LogP2.70
Rot. Bonds5

About 2-chloro-1-N-(2-prop-2-ynylsulfanylethyl)benzene-1,4-diamine

2-chloro-1-N-(2-prop-2-ynylsulfanylethyl)benzene-1,4-diamine (PubChem CID 106426181) has the molecular formula C11H13ClN2S and a molecular weight of 240.76 g/mol. Its IUPAC name is 2-chloro-1-N-(2-prop-2-ynylsulfanylethyl)benzene-1,4-diamine.

Molecular Properties

Compound Name2-chloro-1-N-(2-prop-2-ynylsulfanylethyl)benzene-1,4-diamine
PubChem CID106426181
Molecular FormulaC11H13ClN2S
Molecular Weight240.76 g/mol
Exact Mass240.05
IUPAC Name2-chloro-1-N-(2-prop-2-ynylsulfanylethyl)benzene-1,4-diamine
SMILESC#CCSCCNc1ccc(N)cc1Cl
InChIInChI=1S/C11H13ClN2S/c1-2-6-15-7-5-14-11-4-3-9(13)8-10(11)12/h1,3-4,8,14H,5-7,13H2
InChIKeyIUAZFENYMBKREZ-UHFFFAOYSA-N
XLogP2.70
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.76
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-1-N-(2-prop-2-ynylsulfanylethyl)benzene-1,2-diamine
CID 106426139
4-iodo-1-N-(2-prop-2-ynylsulfanylethyl)benzene-1,2-diamine
CID 106426090
2-N-(2-prop-2-ynylsulfanylethyl)benzene-1,2-diamine
CID 106426214
2-chloro-1-N-propylbenzene-1,4-diamine
CID 28902196
4-nitro-1-N-(2-prop-2-ynylsulfanylethyl)benzene-1,2-diamine
CID 106426082
1-N-butyl-2-chlorobenzene-1,4-diamine
CID 20565180
2-N-(2-prop-2-ynylsulfanylethyl)pyrimidine-2,5-diamine
CID 106426074
5-amino-2-ethyl-N-(2-prop-2-ynylsulfanylethyl)benzenesulfonamide
CID 106425673
2-chloro-N-(2-prop-2-ynylsulfanylethyl)pyridin-4-amine
CID 103757069
5-fluoro-2-(2-prop-2-ynylsulfanylethylamino)benzoic acid
CID 106433280
2-chloro-1-N-(2-methoxyethyl)benzene-1,4-diamine;hydrochloride
CID 19807713
4-amino-3-chloro-N-(2-prop-2-ynylsulfanylethyl)benzamide
CID 106425242

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-N-(2-prop-2-ynylsulfanylethyl)benzene-1,4-diamine?
The IUPAC name of 2-chloro-1-N-(2-prop-2-ynylsulfanylethyl)benzene-1,4-diamine (CID 106426181) is 2-chloro-1-N-(2-prop-2-ynylsulfanylethyl)benzene-1,4-diamine.
What is the SMILES notation for 2-chloro-1-N-(2-prop-2-ynylsulfanylethyl)benzene-1,4-diamine?
The canonical SMILES for 2-chloro-1-N-(2-prop-2-ynylsulfanylethyl)benzene-1,4-diamine is C#CCSCCNc1ccc(N)cc1Cl.
What is the InChIKey of 2-chloro-1-N-(2-prop-2-ynylsulfanylethyl)benzene-1,4-diamine?
The InChIKey is IUAZFENYMBKREZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClN2S/c1-2-6-15-7-5-14-11-4-3-9(13)8-10(11)12/h1,3-4,8,14H,5-7,13H2.
What are the key properties of 2-chloro-1-N-(2-prop-2-ynylsulfanylethyl)benzene-1,4-diamine?
2-chloro-1-N-(2-prop-2-ynylsulfanylethyl)benzene-1,4-diamine has a molecular weight of 240.76 g/mol, XLogP of 2.70, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-N-(2-prop-2-ynylsulfanylethyl)benzene-1,4-diamine is sourced from PubChem (CID 106426181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).