3-chloro-1-N-(2-ethyl-2-methylsulfanylbutyl)benzene-1,2-diamine

C13H21ClN2S — CID 114115597

IUPAC3-chloro-1-N-(2-ethyl-2-methylsulfanylbutyl)benzene-1,2-diamine
SMILESCCC(CC)(CNc1cccc(Cl)c1N)SC
InChIInChI=1S/C13H21ClN2S/c1-4-13(5-2,17-3)9-16-11-8-6-7-10(14)12(11)15/h6-8,16H,4-5,9,15H2,1-3H3
InChIKeyABPCBXAMZYTOBY-UHFFFAOYSA-N
MW272.84 g/mol
LogP4.26
Rot. Bonds6

About 3-chloro-1-N-(2-ethyl-2-methylsulfanylbutyl)benzene-1,2-diamine

3-chloro-1-N-(2-ethyl-2-methylsulfanylbutyl)benzene-1,2-diamine (PubChem CID 114115597) has the molecular formula C13H21ClN2S and a molecular weight of 272.84 g/mol. Its IUPAC name is 3-chloro-1-N-(2-ethyl-2-methylsulfanylbutyl)benzene-1,2-diamine.

Molecular Properties

Compound Name3-chloro-1-N-(2-ethyl-2-methylsulfanylbutyl)benzene-1,2-diamine
PubChem CID114115597
Molecular FormulaC13H21ClN2S
Molecular Weight272.84 g/mol
Exact Mass272.11
IUPAC Name3-chloro-1-N-(2-ethyl-2-methylsulfanylbutyl)benzene-1,2-diamine
SMILESCCC(CC)(CNc1cccc(Cl)c1N)SC
InChIInChI=1S/C13H21ClN2S/c1-4-13(5-2,17-3)9-16-11-8-6-7-10(14)12(11)15/h6-8,16H,4-5,9,15H2,1-3H3
InChIKeyABPCBXAMZYTOBY-UHFFFAOYSA-N
XLogP4.26
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.84
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-2-N-(2-ethyl-2-methylsulfanylbutyl)benzene-1,2-diamine
CID 114115572
3-chloro-1-N-(2,2-dimethylpropyl)benzene-1,2-diamine
CID 104834204
1-(2-amino-3-chloroanilino)-2-methylpropan-2-ol
CID 104834636
3-chloro-1-N-(3-methylsulfanylpropyl)benzene-1,2-diamine
CID 104834578
1-(2-amino-3-chloroanilino)-3-(dimethylamino)-2-methylpropan-2-ol
CID 106141808
1-N-tert-butyl-3-chlorobenzene-1,2-diamine
CID 68721117
3-chloro-1-N-(2,3,3-trimethylbutyl)benzene-1,2-diamine
CID 104834817
3-chloro-1-N-decylbenzene-1,2-diamine
CID 104834723
3-chloro-1-N-hexylbenzene-1,2-diamine
CID 104834589
3-amino-4-[(2-ethyl-2-methylsulfanylbutyl)amino]benzamide
CID 114115599
4-amino-3-[(2-ethyl-2-methylsulfanylbutyl)amino]benzamide
CID 114115594
3-chloro-1-N-[(3-chlorophenyl)methyl]benzene-1,2-diamine
CID 113458621

Frequently Asked Questions

What is the IUPAC name of 3-chloro-1-N-(2-ethyl-2-methylsulfanylbutyl)benzene-1,2-diamine?
The IUPAC name of 3-chloro-1-N-(2-ethyl-2-methylsulfanylbutyl)benzene-1,2-diamine (CID 114115597) is 3-chloro-1-N-(2-ethyl-2-methylsulfanylbutyl)benzene-1,2-diamine.
What is the SMILES notation for 3-chloro-1-N-(2-ethyl-2-methylsulfanylbutyl)benzene-1,2-diamine?
The canonical SMILES for 3-chloro-1-N-(2-ethyl-2-methylsulfanylbutyl)benzene-1,2-diamine is CCC(CC)(CNc1cccc(Cl)c1N)SC.
What is the InChIKey of 3-chloro-1-N-(2-ethyl-2-methylsulfanylbutyl)benzene-1,2-diamine?
The InChIKey is ABPCBXAMZYTOBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21ClN2S/c1-4-13(5-2,17-3)9-16-11-8-6-7-10(14)12(11)15/h6-8,16H,4-5,9,15H2,1-3H3.
What are the key properties of 3-chloro-1-N-(2-ethyl-2-methylsulfanylbutyl)benzene-1,2-diamine?
3-chloro-1-N-(2-ethyl-2-methylsulfanylbutyl)benzene-1,2-diamine has a molecular weight of 272.84 g/mol, XLogP of 4.26, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-1-N-(2-ethyl-2-methylsulfanylbutyl)benzene-1,2-diamine is sourced from PubChem (CID 114115597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).