2-chloro-1-N,1-N-diethyl-5-methylbenzene-1,4-diamine

C11H17ClN2 — CID 54005500

IUPAC2-chloro-1-N,1-N-diethyl-5-methylbenzene-1,4-diamine
SMILESCCN(CC)c1cc(C)c(N)cc1Cl
InChIInChI=1S/C11H17ClN2/c1-4-14(5-2)11-6-8(3)10(13)7-9(11)12/h6-7H,4-5,13H2,1-3H3
InChIKeyKOOWDKNMZSLLNQ-UHFFFAOYSA-N
MW212.72 g/mol
LogP3.08
Rot. Bonds3

About 2-chloro-1-N,1-N-diethyl-5-methylbenzene-1,4-diamine

2-chloro-1-N,1-N-diethyl-5-methylbenzene-1,4-diamine (PubChem CID 54005500) has the molecular formula C11H17ClN2 and a molecular weight of 212.72 g/mol. Its IUPAC name is 2-chloro-1-N,1-N-diethyl-5-methylbenzene-1,4-diamine.

Molecular Properties

Compound Name2-chloro-1-N,1-N-diethyl-5-methylbenzene-1,4-diamine
PubChem CID54005500
Molecular FormulaC11H17ClN2
Molecular Weight212.72 g/mol
Exact Mass212.11
IUPAC Name2-chloro-1-N,1-N-diethyl-5-methylbenzene-1,4-diamine
SMILESCCN(CC)c1cc(C)c(N)cc1Cl
InChIInChI=1S/C11H17ClN2/c1-4-14(5-2)11-6-8(3)10(13)7-9(11)12/h6-7H,4-5,13H2,1-3H3
InChIKeyKOOWDKNMZSLLNQ-UHFFFAOYSA-N
XLogP3.08
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.72
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-N,1-N-diethyl-5-methylbenzene-1,4-diamine?
The IUPAC name of 2-chloro-1-N,1-N-diethyl-5-methylbenzene-1,4-diamine (CID 54005500) is 2-chloro-1-N,1-N-diethyl-5-methylbenzene-1,4-diamine.
What is the SMILES notation for 2-chloro-1-N,1-N-diethyl-5-methylbenzene-1,4-diamine?
The canonical SMILES for 2-chloro-1-N,1-N-diethyl-5-methylbenzene-1,4-diamine is CCN(CC)c1cc(C)c(N)cc1Cl.
What is the InChIKey of 2-chloro-1-N,1-N-diethyl-5-methylbenzene-1,4-diamine?
The InChIKey is KOOWDKNMZSLLNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17ClN2/c1-4-14(5-2)11-6-8(3)10(13)7-9(11)12/h6-7H,4-5,13H2,1-3H3.
What are the key properties of 2-chloro-1-N,1-N-diethyl-5-methylbenzene-1,4-diamine?
2-chloro-1-N,1-N-diethyl-5-methylbenzene-1,4-diamine has a molecular weight of 212.72 g/mol, XLogP of 3.08, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-N,1-N-diethyl-5-methylbenzene-1,4-diamine is sourced from PubChem (CID 54005500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).