4-chloro-2-N-[3-(diethylamino)propyl]benzene-1,2-diamine

C13H22ClN3 — CID 113315575

IUPAC4-chloro-2-N-[3-(diethylamino)propyl]benzene-1,2-diamine
SMILESCCN(CC)CCCNc1cc(Cl)ccc1N
InChIInChI=1S/C13H22ClN3/c1-3-17(4-2)9-5-8-16-13-10-11(14)6-7-12(13)15/h6-7,10,16H,3-5,8-9,15H2,1-2H3
InChIKeyFDGWJISUOAMDKG-UHFFFAOYSA-N
MW255.79 g/mol
LogP3.07
Rot. Bonds7

About 4-chloro-2-N-[3-(diethylamino)propyl]benzene-1,2-diamine

4-chloro-2-N-[3-(diethylamino)propyl]benzene-1,2-diamine (PubChem CID 113315575) has the molecular formula C13H22ClN3 and a molecular weight of 255.79 g/mol. Its IUPAC name is 4-chloro-2-N-[3-(diethylamino)propyl]benzene-1,2-diamine.

Molecular Properties

Compound Name4-chloro-2-N-[3-(diethylamino)propyl]benzene-1,2-diamine
PubChem CID113315575
Molecular FormulaC13H22ClN3
Molecular Weight255.79 g/mol
Exact Mass255.15
IUPAC Name4-chloro-2-N-[3-(diethylamino)propyl]benzene-1,2-diamine
SMILESCCN(CC)CCCNc1cc(Cl)ccc1N
InChIInChI=1S/C13H22ClN3/c1-3-17(4-2)9-5-8-16-13-10-11(14)6-7-12(13)15/h6-7,10,16H,3-5,8-9,15H2,1-2H3
InChIKeyFDGWJISUOAMDKG-UHFFFAOYSA-N
XLogP3.07
TPSA41.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.79
LogP ≤ 53.07
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'}

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Related Compounds

N-(2,4-dichlorophenyl)-N',N'-diethylpropane-1,3-diamine
CID 57223058
3-(2-amino-5-chloroanilino)propan-1-ol
CID 20506299
2-N-[3-(diethylamino)propyl]-3,4-difluorobenzene-1,2-diamine
CID 62531613
1-N-[3-(diethylamino)propyl]-2-fluorobenzene-1,4-diamine
CID 28972669
4-chloro-2-N-[1-(diethylamino)propan-2-yl]benzene-1,2-diamine
CID 113315727
2-[2-(2-amino-5-chloroanilino)ethoxy]ethanol
CID 115468899
4-[3-(diethylamino)propoxy]-2-N-ethylbenzene-1,2-diamine
CID 22014734
N'-(5-chloro-2-methylphenyl)-N-[3-(diethylamino)propyl]oxamide
CID 108511778
4-chloro-2-N-(2-phenylethyl)benzene-1,2-diamine
CID 115468497
4-bromo-1-N-[2-(diethylamino)ethyl]-5-fluorobenzene-1,2-diamine
CID 66111855
N-[(3-chlorophenyl)methyl]-N',N'-diethylpropane-1,3-diamine
CID 4712070
ethyl 3-amino-4-[3-(diethylamino)propylamino]benzoate
CID 61306021

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-N-[3-(diethylamino)propyl]benzene-1,2-diamine?
The IUPAC name of 4-chloro-2-N-[3-(diethylamino)propyl]benzene-1,2-diamine (CID 113315575) is 4-chloro-2-N-[3-(diethylamino)propyl]benzene-1,2-diamine.
What is the SMILES notation for 4-chloro-2-N-[3-(diethylamino)propyl]benzene-1,2-diamine?
The canonical SMILES for 4-chloro-2-N-[3-(diethylamino)propyl]benzene-1,2-diamine is CCN(CC)CCCNc1cc(Cl)ccc1N.
What is the InChIKey of 4-chloro-2-N-[3-(diethylamino)propyl]benzene-1,2-diamine?
The InChIKey is FDGWJISUOAMDKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22ClN3/c1-3-17(4-2)9-5-8-16-13-10-11(14)6-7-12(13)15/h6-7,10,16H,3-5,8-9,15H2,1-2H3.
What are the key properties of 4-chloro-2-N-[3-(diethylamino)propyl]benzene-1,2-diamine?
4-chloro-2-N-[3-(diethylamino)propyl]benzene-1,2-diamine has a molecular weight of 255.79 g/mol, XLogP of 3.07, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-N-[3-(diethylamino)propyl]benzene-1,2-diamine is sourced from PubChem (CID 113315575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).