3-N-[2-(diethylamino)ethyl]-2-methylbenzene-1,3-diamine

C13H23N3 — CID 63076066

IUPAC3-N-[2-(diethylamino)ethyl]-2-methylbenzene-1,3-diamine
SMILESCCN(CC)CCNc1cccc(N)c1C
InChIInChI=1S/C13H23N3/c1-4-16(5-2)10-9-15-13-8-6-7-12(14)11(13)3/h6-8,15H,4-5,9-10,14H2,1-3H3
InChIKeyJXTCMFRBURUWHN-UHFFFAOYSA-N
MW221.35 g/mol
LogP2.33
Rot. Bonds6

About 3-N-[2-(diethylamino)ethyl]-2-methylbenzene-1,3-diamine

3-N-[2-(diethylamino)ethyl]-2-methylbenzene-1,3-diamine (PubChem CID 63076066) has the molecular formula C13H23N3 and a molecular weight of 221.35 g/mol. Its IUPAC name is 3-N-[2-(diethylamino)ethyl]-2-methylbenzene-1,3-diamine.

Molecular Properties

Compound Name3-N-[2-(diethylamino)ethyl]-2-methylbenzene-1,3-diamine
PubChem CID63076066
Molecular FormulaC13H23N3
Molecular Weight221.35 g/mol
Exact Mass221.19
IUPAC Name3-N-[2-(diethylamino)ethyl]-2-methylbenzene-1,3-diamine
SMILESCCN(CC)CCNc1cccc(N)c1C
InChIInChI=1S/C13H23N3/c1-4-16(5-2)10-9-15-13-8-6-7-12(14)11(13)3/h6-8,15H,4-5,9-10,14H2,1-3H3
InChIKeyJXTCMFRBURUWHN-UHFFFAOYSA-N
XLogP2.33
TPSA41.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.35
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-N-[2-(diethylamino)ethyl]-2-methylbenzene-1,3-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

N-(2,3-dimethylphenyl)-N',N'-diethylethane-1,2-diamine
CID 28585667
N-[2-(2-aminophenyl)phenyl]-N',N'-diethylethane-1,2-diamine
CID 12714490
3-N-[2-[cyclopentyl(methyl)amino]ethyl]-2-methylbenzene-1,3-diamine
CID 63314499
4-N-[2-(diethylamino)ethyl]quinoline-4,8-diamine
CID 83057902
4-(3-amino-2-methylanilino)butan-2-ol
CID 64928447
4-bromo-1-N-[2-(diethylamino)ethyl]benzene-1,2-diamine
CID 28902518
2-N-[2-(diethylamino)ethyl]pyridine-2,3-diamine
CID 28818395
2-[2-(diethylamino)ethylamino]cyclohepta-2,4,6-trien-1-one;dihydrochloride
CID 138398310
2-[2-(diethylamino)ethylamino]benzenecarbothioamide
CID 28601052
3-N-[2-(4-chlorophenyl)ethyl]-2-methylbenzene-1,3-diamine
CID 63078168
3-N-[2-(4-fluorophenyl)ethyl]-2-methylbenzene-1,3-diamine
CID 63076753
4-[2-(3-amino-2-methylanilino)ethyl]phenol
CID 55146611

Frequently Asked Questions

What is the IUPAC name of 3-N-[2-(diethylamino)ethyl]-2-methylbenzene-1,3-diamine?
The IUPAC name of 3-N-[2-(diethylamino)ethyl]-2-methylbenzene-1,3-diamine (CID 63076066) is 3-N-[2-(diethylamino)ethyl]-2-methylbenzene-1,3-diamine.
What is the SMILES notation for 3-N-[2-(diethylamino)ethyl]-2-methylbenzene-1,3-diamine?
The canonical SMILES for 3-N-[2-(diethylamino)ethyl]-2-methylbenzene-1,3-diamine is CCN(CC)CCNc1cccc(N)c1C.
What is the InChIKey of 3-N-[2-(diethylamino)ethyl]-2-methylbenzene-1,3-diamine?
The InChIKey is JXTCMFRBURUWHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3/c1-4-16(5-2)10-9-15-13-8-6-7-12(14)11(13)3/h6-8,15H,4-5,9-10,14H2,1-3H3.
What are the key properties of 3-N-[2-(diethylamino)ethyl]-2-methylbenzene-1,3-diamine?
3-N-[2-(diethylamino)ethyl]-2-methylbenzene-1,3-diamine has a molecular weight of 221.35 g/mol, XLogP of 2.33, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[2-(diethylamino)ethyl]-2-methylbenzene-1,3-diamine is sourced from PubChem (CID 63076066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).