4-N,4-N,2-triethylbenzene-1,4-diamine;hydrochloride

C12H21ClN2 — CID 68622660

IUPAC4-N,4-N,2-triethylbenzene-1,4-diamine;hydrochloride
SMILESCCc1cc(N(CC)CC)ccc1N.Cl
InChIInChI=1S/C12H20N2.ClH/c1-4-10-9-11(7-8-12(10)13)14(5-2)6-3;/h7-9H,4-6,13H2,1-3H3;1H
InChIKeyLDMQZKHQPCIQSU-UHFFFAOYSA-N
MW228.77 g/mol
LogP3.10
Rot. Bonds4

About 4-N,4-N,2-triethylbenzene-1,4-diamine;hydrochloride

4-N,4-N,2-triethylbenzene-1,4-diamine;hydrochloride (PubChem CID 68622660) has the molecular formula C12H21ClN2 and a molecular weight of 228.77 g/mol. Its IUPAC name is 4-N,4-N,2-triethylbenzene-1,4-diamine;hydrochloride.

Molecular Properties

Compound Name4-N,4-N,2-triethylbenzene-1,4-diamine;hydrochloride
PubChem CID68622660
Molecular FormulaC12H21ClN2
Molecular Weight228.77 g/mol
Exact Mass228.14
IUPAC Name4-N,4-N,2-triethylbenzene-1,4-diamine;hydrochloride
SMILESCCc1cc(N(CC)CC)ccc1N.Cl
InChIInChI=1S/C12H20N2.ClH/c1-4-10-9-11(7-8-12(10)13)14(5-2)6-3;/h7-9H,4-6,13H2,1-3H3;1H
InChIKeyLDMQZKHQPCIQSU-UHFFFAOYSA-N
XLogP3.10
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.77
LogP ≤ 53.10
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 4-N,4-N,2-triethylbenzene-1,4-diamine;hydrochloride?
The IUPAC name of 4-N,4-N,2-triethylbenzene-1,4-diamine;hydrochloride (CID 68622660) is 4-N,4-N,2-triethylbenzene-1,4-diamine;hydrochloride.
What is the SMILES notation for 4-N,4-N,2-triethylbenzene-1,4-diamine;hydrochloride?
The canonical SMILES for 4-N,4-N,2-triethylbenzene-1,4-diamine;hydrochloride is CCc1cc(N(CC)CC)ccc1N.Cl.
What is the InChIKey of 4-N,4-N,2-triethylbenzene-1,4-diamine;hydrochloride?
The InChIKey is LDMQZKHQPCIQSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2.ClH/c1-4-10-9-11(7-8-12(10)13)14(5-2)6-3;/h7-9H,4-6,13H2,1-3H3;1H.
What are the key properties of 4-N,4-N,2-triethylbenzene-1,4-diamine;hydrochloride?
4-N,4-N,2-triethylbenzene-1,4-diamine;hydrochloride has a molecular weight of 228.77 g/mol, XLogP of 3.10, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N,4-N,2-triethylbenzene-1,4-diamine;hydrochloride is sourced from PubChem (CID 68622660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).