2-chloro-1-N-[2-(diethylamino)ethyl]-1-N-methylbenzene-1,4-diamine

C13H22ClN3 — CID 59691638

IUPAC2-chloro-1-N-[2-(diethylamino)ethyl]-1-N-methylbenzene-1,4-diamine
SMILESCCN(CC)CCN(C)c1ccc(N)cc1Cl
InChIInChI=1S/C13H22ClN3/c1-4-17(5-2)9-8-16(3)13-7-6-11(15)10-12(13)14/h6-7,10H,4-5,8-9,15H2,1-3H3
InChIKeyDGTWDXRCLCDNKF-UHFFFAOYSA-N
MW255.79 g/mol
LogP2.70
Rot. Bonds6

About 2-chloro-1-N-[2-(diethylamino)ethyl]-1-N-methylbenzene-1,4-diamine

2-chloro-1-N-[2-(diethylamino)ethyl]-1-N-methylbenzene-1,4-diamine (PubChem CID 59691638) has the molecular formula C13H22ClN3 and a molecular weight of 255.79 g/mol. Its IUPAC name is 2-chloro-1-N-[2-(diethylamino)ethyl]-1-N-methylbenzene-1,4-diamine.

Molecular Properties

Compound Name2-chloro-1-N-[2-(diethylamino)ethyl]-1-N-methylbenzene-1,4-diamine
PubChem CID59691638
Molecular FormulaC13H22ClN3
Molecular Weight255.79 g/mol
Exact Mass255.15
IUPAC Name2-chloro-1-N-[2-(diethylamino)ethyl]-1-N-methylbenzene-1,4-diamine
SMILESCCN(CC)CCN(C)c1ccc(N)cc1Cl
InChIInChI=1S/C13H22ClN3/c1-4-17(5-2)9-8-16(3)13-7-6-11(15)10-12(13)14/h6-7,10H,4-5,8-9,15H2,1-3H3
InChIKeyDGTWDXRCLCDNKF-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': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 2-chloro-1-N-[2-(diethylamino)ethyl]-1-N-methylbenzene-1,4-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-N-(2-aminoethyl)-2-chloro-1-N-methylbenzene-1,4-diamine
CID 82506047
2-chloro-1-N-methyl-1-N-pentylbenzene-1,4-diamine
CID 43294737
2-(4-amino-2-chloro-N-methylanilino)ethanol;2-chloro-1-N-methyl-1-N-(2-methylpropyl)benzene-1,4-diamine
CID 70132443
2-chloro-1-N-methyl-1-N-(2-methylbutan-2-yl)benzene-1,4-diamine
CID 63981395
N'-(2-chloro-4-methylphenyl)-N-ethyl-N,N'-dimethylethane-1,2-diamine
CID 142350890
N-(3,4-dichlorophenyl)-N',N'-diethyl-N-methylethane-1,2-diamine
CID 23317090
2-chloro-1-N,1-N-bis(2-chloroethyl)benzene-1,4-diamine
CID 10778263
2-chloro-1-N-methyl-1-N-(thiophen-3-ylmethyl)benzene-1,4-diamine
CID 43528045
2-chloro-1-N-ethyl-1-N-(2-methylphenyl)benzene-1,4-diamine
CID 29039749
4-N-[2-(diethylamino)ethyl]-4-N-methylpyridine-3,4-diamine
CID 61359414
N'-[4-[(1R)-1-aminoethyl]-2-chlorophenyl]-N,N,N'-trimethylethane-1,2-diamine
CID 78948201
2-chloro-1-N-ethyl-1-N-[(2-methylphenyl)methyl]benzene-1,4-diamine
CID 43587745

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-N-[2-(diethylamino)ethyl]-1-N-methylbenzene-1,4-diamine?
The IUPAC name of 2-chloro-1-N-[2-(diethylamino)ethyl]-1-N-methylbenzene-1,4-diamine (CID 59691638) is 2-chloro-1-N-[2-(diethylamino)ethyl]-1-N-methylbenzene-1,4-diamine.
What is the SMILES notation for 2-chloro-1-N-[2-(diethylamino)ethyl]-1-N-methylbenzene-1,4-diamine?
The canonical SMILES for 2-chloro-1-N-[2-(diethylamino)ethyl]-1-N-methylbenzene-1,4-diamine is CCN(CC)CCN(C)c1ccc(N)cc1Cl.
What is the InChIKey of 2-chloro-1-N-[2-(diethylamino)ethyl]-1-N-methylbenzene-1,4-diamine?
The InChIKey is DGTWDXRCLCDNKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22ClN3/c1-4-17(5-2)9-8-16(3)13-7-6-11(15)10-12(13)14/h6-7,10H,4-5,8-9,15H2,1-3H3.
What are the key properties of 2-chloro-1-N-[2-(diethylamino)ethyl]-1-N-methylbenzene-1,4-diamine?
2-chloro-1-N-[2-(diethylamino)ethyl]-1-N-methylbenzene-1,4-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 2-chloro-1-N-[2-(diethylamino)ethyl]-1-N-methylbenzene-1,4-diamine is sourced from PubChem (CID 59691638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).