4-chloro-2-N-[3-(dimethylamino)propyl]-2-N-ethylbenzene-1,2-diamine

C13H22ClN3 — CID 102991096

IUPAC4-chloro-2-N-[3-(dimethylamino)propyl]-2-N-ethylbenzene-1,2-diamine
SMILESCCN(CCCN(C)C)c1cc(Cl)ccc1N
InChIInChI=1S/C13H22ClN3/c1-4-17(9-5-8-16(2)3)13-10-11(14)6-7-12(13)15/h6-7,10H,4-5,8-9,15H2,1-3H3
InChIKeyAXVBYIRVFZCZAG-UHFFFAOYSA-N
MW255.79 g/mol
LogP2.70
Rot. Bonds6

About 4-chloro-2-N-[3-(dimethylamino)propyl]-2-N-ethylbenzene-1,2-diamine

4-chloro-2-N-[3-(dimethylamino)propyl]-2-N-ethylbenzene-1,2-diamine (PubChem CID 102991096) has the molecular formula C13H22ClN3 and a molecular weight of 255.79 g/mol. Its IUPAC name is 4-chloro-2-N-[3-(dimethylamino)propyl]-2-N-ethylbenzene-1,2-diamine.

Molecular Properties

Compound Name4-chloro-2-N-[3-(dimethylamino)propyl]-2-N-ethylbenzene-1,2-diamine
PubChem CID102991096
Molecular FormulaC13H22ClN3
Molecular Weight255.79 g/mol
Exact Mass255.15
IUPAC Name4-chloro-2-N-[3-(dimethylamino)propyl]-2-N-ethylbenzene-1,2-diamine
SMILESCCN(CCCN(C)C)c1cc(Cl)ccc1N
InChIInChI=1S/C13H22ClN3/c1-4-17(9-5-8-16(2)3)13-10-11(14)6-7-12(13)15/h6-7,10H,4-5,8-9,15H2,1-3H3
InChIKeyAXVBYIRVFZCZAG-UHFFFAOYSA-N
XLogP2.70
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.79
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-N-butyl-4-chloro-2-N-ethylbenzene-1,2-diamine
CID 115468453
N'-[2-(2-aminoethyl)-5-chlorophenyl]-N'-ethyl-N,N-dimethylpropane-1,3-diamine
CID 102998248
4-chloro-2-[3-(dimethylamino)propyl-ethylamino]benzaldehyde
CID 102994578
4-chloro-2-N-[2-(dimethylamino)ethyl]-2-N-methylbenzene-1,2-diamine
CID 115468988
N'-[4-chloro-2-(propylaminomethyl)phenyl]-N'-ethyl-N,N-dimethylpropane-1,3-diamine
CID 102995199
2-N-[3-(diethylamino)propyl]-2-N-ethyl-4-fluorobenzene-1,2-diamine
CID 102991223
4-N-[3-(dimethylamino)propyl]-4-N-ethyl-2-methoxybenzene-1,4-diamine
CID 102991178
4-chloro-2-N-ethyl-2-N-methoxybenzene-1,2-diamine
CID 130512868
N'-(5-chloro-2-methoxyphenyl)-N'-ethylethane-1,2-diamine
CID 28772873
2-N-[3-(dimethylamino)propyl]-2-N-ethyl-6-methylpyridine-2,3-diamine
CID 102991165
4-chloro-1-N-[2-(dimethylamino)ethyl]-1-N-methylbenzene-1,2-diamine
CID 63695139
4-chloro-2-N-pentyl-2-N-propan-2-ylbenzene-1,2-diamine
CID 115468800

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-N-[3-(dimethylamino)propyl]-2-N-ethylbenzene-1,2-diamine?
The IUPAC name of 4-chloro-2-N-[3-(dimethylamino)propyl]-2-N-ethylbenzene-1,2-diamine (CID 102991096) is 4-chloro-2-N-[3-(dimethylamino)propyl]-2-N-ethylbenzene-1,2-diamine.
What is the SMILES notation for 4-chloro-2-N-[3-(dimethylamino)propyl]-2-N-ethylbenzene-1,2-diamine?
The canonical SMILES for 4-chloro-2-N-[3-(dimethylamino)propyl]-2-N-ethylbenzene-1,2-diamine is CCN(CCCN(C)C)c1cc(Cl)ccc1N.
What is the InChIKey of 4-chloro-2-N-[3-(dimethylamino)propyl]-2-N-ethylbenzene-1,2-diamine?
The InChIKey is AXVBYIRVFZCZAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22ClN3/c1-4-17(9-5-8-16(2)3)13-10-11(14)6-7-12(13)15/h6-7,10H,4-5,8-9,15H2,1-3H3.
What are the key properties of 4-chloro-2-N-[3-(dimethylamino)propyl]-2-N-ethylbenzene-1,2-diamine?
4-chloro-2-N-[3-(dimethylamino)propyl]-2-N-ethylbenzene-1,2-diamine has a molecular weight of 255.79 g/mol, XLogP of 2.70, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-N-[3-(dimethylamino)propyl]-2-N-ethylbenzene-1,2-diamine is sourced from PubChem (CID 102991096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).