o-Phenylenediamine, 4-chloro-N-(2-(diethylamino)ethyl)-

C12H20ClN3 — CID 379214

IUPAC4-chloro-1-N-[2-(diethylamino)ethyl]benzene-1,2-diamine
SMILESCCN(CC)CCNC1=C(C=C(C=C1)Cl)N
InChIInChI=1S/C12H20ClN3/c1-3-16(4-2)8-7-15-12-6-5-10(13)9-11(12)14/h5-6,9,15H,3-4,7-8,14H2,1-2H3
InChIKeyMYPGRCWCDOXEOB-UHFFFAOYSA-N
MW241.76 g/mol
LogP2.60
Rot. Bonds6

About o-Phenylenediamine, 4-chloro-N-(2-(diethylamino)ethyl)-

o-Phenylenediamine, 4-chloro-N-(2-(diethylamino)ethyl)- (PubChem CID 379214) has the molecular formula C12H20ClN3 and a molecular weight of 241.76 g/mol. Its IUPAC name is 4-chloro-1-N-[2-(diethylamino)ethyl]benzene-1,2-diamine.

Molecular Properties

Compound Nameo-Phenylenediamine, 4-chloro-N-(2-(diethylamino)ethyl)-
PubChem CID379214
Molecular FormulaC12H20ClN3
Molecular Weight241.76 g/mol
Exact Mass241.13
IUPAC Name4-chloro-1-N-[2-(diethylamino)ethyl]benzene-1,2-diamine
SMILESCCN(CC)CCNC1=C(C=C(C=C1)Cl)N
InChIInChI=1S/C12H20ClN3/c1-3-16(4-2)8-7-15-12-6-5-10(13)9-11(12)14/h5-6,9,15H,3-4,7-8,14H2,1-2H3
InChIKeyMYPGRCWCDOXEOB-UHFFFAOYSA-N
XLogP2.60
TPSA41.30 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity185

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.76
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of o-Phenylenediamine, 4-chloro-N-(2-(diethylamino)ethyl)-?
The IUPAC name of o-Phenylenediamine, 4-chloro-N-(2-(diethylamino)ethyl)- (CID 379214) is 4-chloro-1-N-[2-(diethylamino)ethyl]benzene-1,2-diamine.
What is the SMILES notation for o-Phenylenediamine, 4-chloro-N-(2-(diethylamino)ethyl)-?
The canonical SMILES for o-Phenylenediamine, 4-chloro-N-(2-(diethylamino)ethyl)- is CCN(CC)CCNC1=C(C=C(C=C1)Cl)N.
What is the InChIKey of o-Phenylenediamine, 4-chloro-N-(2-(diethylamino)ethyl)-?
The InChIKey is MYPGRCWCDOXEOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20ClN3/c1-3-16(4-2)8-7-15-12-6-5-10(13)9-11(12)14/h5-6,9,15H,3-4,7-8,14H2,1-2H3.
What are the key properties of o-Phenylenediamine, 4-chloro-N-(2-(diethylamino)ethyl)-?
o-Phenylenediamine, 4-chloro-N-(2-(diethylamino)ethyl)- has a molecular weight of 241.76 g/mol, XLogP of 2.60, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for o-Phenylenediamine, 4-chloro-N-(2-(diethylamino)ethyl)- is sourced from PubChem (CID 379214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).