3-chloro-2-N,2-N-dimethyl-1-N-(3-methylsulfanylpropyl)benzene-1,2-diamine

C12H19ClN2S — CID 43739685

IUPAC3-chloro-2-N,2-N-dimethyl-1-N-(3-methylsulfanylpropyl)benzene-1,2-diamine
SMILESCSCCCNc1cccc(Cl)c1N(C)C
InChIInChI=1S/C12H19ClN2S/c1-15(2)12-10(13)6-4-7-11(12)14-8-5-9-16-3/h4,6-7,14H,5,8-9H2,1-3H3
InChIKeyOYVRSLBHKWIJCC-UHFFFAOYSA-N
MW258.82 g/mol
LogP3.57
Rot. Bonds6

About 3-chloro-2-N,2-N-dimethyl-1-N-(3-methylsulfanylpropyl)benzene-1,2-diamine

3-chloro-2-N,2-N-dimethyl-1-N-(3-methylsulfanylpropyl)benzene-1,2-diamine (PubChem CID 43739685) has the molecular formula C12H19ClN2S and a molecular weight of 258.82 g/mol. Its IUPAC name is 3-chloro-2-N,2-N-dimethyl-1-N-(3-methylsulfanylpropyl)benzene-1,2-diamine.

Molecular Properties

Compound Name3-chloro-2-N,2-N-dimethyl-1-N-(3-methylsulfanylpropyl)benzene-1,2-diamine
PubChem CID43739685
Molecular FormulaC12H19ClN2S
Molecular Weight258.82 g/mol
Exact Mass258.10
IUPAC Name3-chloro-2-N,2-N-dimethyl-1-N-(3-methylsulfanylpropyl)benzene-1,2-diamine
SMILESCSCCCNc1cccc(Cl)c1N(C)C
InChIInChI=1S/C12H19ClN2S/c1-15(2)12-10(13)6-4-7-11(12)14-8-5-9-16-3/h4,6-7,14H,5,8-9H2,1-3H3
InChIKeyOYVRSLBHKWIJCC-UHFFFAOYSA-N
XLogP3.57
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.82
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-2-N,2-N-dimethyl-1-N-pentylbenzene-1,2-diamine
CID 43739667
3-chloro-1-N-(3-methylsulfanylpropyl)benzene-1,2-diamine
CID 104834578
2-chloro-N-(4-methylsulfanylbutyl)aniline
CID 103087203
3-chloro-1-N-(2,2-dimethylpropyl)-2-N,2-N-dimethylbenzene-1,2-diamine
CID 61326393
3-chloro-N-(3-methylsulfanylpropyl)-2-pyrazol-1-ylaniline
CID 54863760
3-chloro-1-N-(2-ethylbutyl)-2-N,2-N-dimethylbenzene-1,2-diamine
CID 43739756
3-chloro-2-N,2-N-dimethyl-1-N-[(4-methylphenyl)methyl]benzene-1,2-diamine
CID 43739721
2-N-(3-methylsulfanylpropyl)benzene-1,2-diamine
CID 63981409
2-fluoro-N-(3-methylsulfanylpropyl)aniline
CID 28616589
2-chloro-N-methyl-6-(methylaminomethyl)-N-(3-methylsulfanylpropyl)aniline
CID 114237576
N-(3-methylsulfanylpropyl)-2-piperidin-1-ylaniline
CID 28547630
3-chloro-2-N,2-N-dimethyl-1-N-[(4-propan-2-ylphenyl)methyl]benzene-1,2-diamine
CID 43739761

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-N,2-N-dimethyl-1-N-(3-methylsulfanylpropyl)benzene-1,2-diamine?
The IUPAC name of 3-chloro-2-N,2-N-dimethyl-1-N-(3-methylsulfanylpropyl)benzene-1,2-diamine (CID 43739685) is 3-chloro-2-N,2-N-dimethyl-1-N-(3-methylsulfanylpropyl)benzene-1,2-diamine.
What is the SMILES notation for 3-chloro-2-N,2-N-dimethyl-1-N-(3-methylsulfanylpropyl)benzene-1,2-diamine?
The canonical SMILES for 3-chloro-2-N,2-N-dimethyl-1-N-(3-methylsulfanylpropyl)benzene-1,2-diamine is CSCCCNc1cccc(Cl)c1N(C)C.
What is the InChIKey of 3-chloro-2-N,2-N-dimethyl-1-N-(3-methylsulfanylpropyl)benzene-1,2-diamine?
The InChIKey is OYVRSLBHKWIJCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19ClN2S/c1-15(2)12-10(13)6-4-7-11(12)14-8-5-9-16-3/h4,6-7,14H,5,8-9H2,1-3H3.
What are the key properties of 3-chloro-2-N,2-N-dimethyl-1-N-(3-methylsulfanylpropyl)benzene-1,2-diamine?
3-chloro-2-N,2-N-dimethyl-1-N-(3-methylsulfanylpropyl)benzene-1,2-diamine has a molecular weight of 258.82 g/mol, XLogP of 3.57, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-N,2-N-dimethyl-1-N-(3-methylsulfanylpropyl)benzene-1,2-diamine is sourced from PubChem (CID 43739685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).