2-N-(2-chloroethyl)-1-N-(2,6-dimethylphenyl)propane-1,2-diamine

C13H21ClN2 — CID 19855600

IUPAC2-N-(2-chloroethyl)-1-N-(2,6-dimethylphenyl)propane-1,2-diamine
SMILESCc1cccc(C)c1NCC(C)NCCCl
InChIInChI=1S/C13H21ClN2/c1-10-5-4-6-11(2)13(10)16-9-12(3)15-8-7-14/h4-6,12,15-16H,7-9H2,1-3H3
InChIKeyCAYBYKRVRFPHDF-UHFFFAOYSA-N
MW240.78 g/mol
LogP2.93
Rot. Bonds6

About 2-N-(2-chloroethyl)-1-N-(2,6-dimethylphenyl)propane-1,2-diamine

2-N-(2-chloroethyl)-1-N-(2,6-dimethylphenyl)propane-1,2-diamine (PubChem CID 19855600) has the molecular formula C13H21ClN2 and a molecular weight of 240.78 g/mol. Its IUPAC name is 2-N-(2-chloroethyl)-1-N-(2,6-dimethylphenyl)propane-1,2-diamine.

Molecular Properties

Compound Name2-N-(2-chloroethyl)-1-N-(2,6-dimethylphenyl)propane-1,2-diamine
PubChem CID19855600
Molecular FormulaC13H21ClN2
Molecular Weight240.78 g/mol
Exact Mass240.14
IUPAC Name2-N-(2-chloroethyl)-1-N-(2,6-dimethylphenyl)propane-1,2-diamine
SMILESCc1cccc(C)c1NCC(C)NCCCl
InChIInChI=1S/C13H21ClN2/c1-10-5-4-6-11(2)13(10)16-9-12(3)15-8-7-14/h4-6,12,15-16H,7-9H2,1-3H3
InChIKeyCAYBYKRVRFPHDF-UHFFFAOYSA-N
XLogP2.93
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.78
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-N-(2,2-difluoroethyl)-6-methylaniline
CID 66251946
N,N'-bis(2,6-dimethylphenyl)butane-1,4-diamine
CID 10982540
N,N'-bis(2,6-dimethylphenyl)methanediamine
CID 21130207
2,6-dimethyl-N-(4-methylpentyl)aniline
CID 83156860
2,6-dimethyl-N-(2-methylpentyl)aniline;molecular hydrogen
CID 155692558
methyl 3-(2,6-dimethylanilino)-2-methylpropanoate
CID 82316678
N-(3-ethoxy-2-methylbutyl)-2,6-dimethylaniline
CID 67857831
N-(2,6-dimethylphenyl)-N'-(1-phenylethyl)ethane-1,2-diamine
CID 54807002
2-(2,6-dimethylanilino)-1-(4-propan-2-ylphenyl)ethanol
CID 62330797
3-methyl-2-N-(2-methylpropyl)benzene-1,2-diamine
CID 82668611
N'-[2-(2,6-dimethylanilino)ethyl]-N-(2,6-dimethylphenyl)-N'-iodoethane-1,2-diamine
CID 89273977
1-(2,6-dimethylanilino)-3-(2-methylpropoxy)propan-2-ol
CID 55061574

Frequently Asked Questions

What is the IUPAC name of 2-N-(2-chloroethyl)-1-N-(2,6-dimethylphenyl)propane-1,2-diamine?
The IUPAC name of 2-N-(2-chloroethyl)-1-N-(2,6-dimethylphenyl)propane-1,2-diamine (CID 19855600) is 2-N-(2-chloroethyl)-1-N-(2,6-dimethylphenyl)propane-1,2-diamine.
What is the SMILES notation for 2-N-(2-chloroethyl)-1-N-(2,6-dimethylphenyl)propane-1,2-diamine?
The canonical SMILES for 2-N-(2-chloroethyl)-1-N-(2,6-dimethylphenyl)propane-1,2-diamine is Cc1cccc(C)c1NCC(C)NCCCl.
What is the InChIKey of 2-N-(2-chloroethyl)-1-N-(2,6-dimethylphenyl)propane-1,2-diamine?
The InChIKey is CAYBYKRVRFPHDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21ClN2/c1-10-5-4-6-11(2)13(10)16-9-12(3)15-8-7-14/h4-6,12,15-16H,7-9H2,1-3H3.
What are the key properties of 2-N-(2-chloroethyl)-1-N-(2,6-dimethylphenyl)propane-1,2-diamine?
2-N-(2-chloroethyl)-1-N-(2,6-dimethylphenyl)propane-1,2-diamine has a molecular weight of 240.78 g/mol, XLogP of 2.93, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(2-chloroethyl)-1-N-(2,6-dimethylphenyl)propane-1,2-diamine is sourced from PubChem (CID 19855600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).