4-N,4-N-diethylbenzene-1,4-diamine chloride

C10H16ClN2- — CID 18327270

IUPAC4-N,4-N-diethylbenzene-1,4-diamine chloride
SMILESCCN(CC)c1ccc(N)cc1.[Cl-]
InChIInChI=1S/C10H16N2.ClH/c1-3-12(4-2)10-7-5-9(11)6-8-10;/h5-8H,3-4,11H2,1-2H3;1H/p-1
InChIKeyXTBFKMDOQMQYPP-UHFFFAOYSA-M
MW199.71 g/mol
LogP-0.88
Rot. Bonds3

About 4-N,4-N-diethylbenzene-1,4-diamine chloride

4-N,4-N-diethylbenzene-1,4-diamine chloride (PubChem CID 18327270) has the molecular formula C10H16ClN2- and a molecular weight of 199.71 g/mol. Its IUPAC name is 4-N,4-N-diethylbenzene-1,4-diamine chloride.

Molecular Properties

Compound Name4-N,4-N-diethylbenzene-1,4-diamine chloride
PubChem CID18327270
Molecular FormulaC10H16ClN2-
Molecular Weight199.71 g/mol
Exact Mass199.10
IUPAC Name4-N,4-N-diethylbenzene-1,4-diamine chloride
SMILESCCN(CC)c1ccc(N)cc1.[Cl-]
InChIInChI=1S/C10H16N2.ClH/c1-3-12(4-2)10-7-5-9(11)6-8-10;/h5-8H,3-4,11H2,1-2H3;1H/p-1
InChIKeyXTBFKMDOQMQYPP-UHFFFAOYSA-M
XLogP-0.88
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.71
LogP ≤ 5-0.88
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': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

1-N,1-N,4-N,4-N-tetraethylbenzene-1,4-diamine
CID 14438301
1-N,1-N,4-N,4-N-tetraethylbenzene-1,4-diamine;hydrochloride
CID 70262837
4-N,4-N-diethylbenzene-1,4-diamine;2-fluoroacetic acid
CID 88776124
2-(4-amino-N-ethylanilino)ethanol;hydrate
CID 68828787
4-N,4-N-dipropylbenzene-1,4-diamine
CID 10219779
4-N-ethyl-4-N-[(4-iodophenyl)methyl]benzene-1,4-diamine
CID 65476799
4-N-ethyl-4-N-(2-phenylethyl)benzene-1,4-diamine
CID 63233710
2-(4-amino-N-ethylanilino)-N-methylacetamide
CID 43577916
ethyl 2-(4-aminophenyl)-2-[4-(diethylamino)phenyl]acetate
CID 102131623
ethyl 2-(4-amino-N-ethylanilino)acetate
CID 63233621
4-N-ethyl-4-N-[2-(trifluoromethylsulfanyl)ethyl]benzene-1,4-diamine
CID 116616306
4-(diethylamino)benzenethiol
CID 2758241

Frequently Asked Questions

What is the IUPAC name of 4-N,4-N-diethylbenzene-1,4-diamine chloride?
The IUPAC name of 4-N,4-N-diethylbenzene-1,4-diamine chloride (CID 18327270) is 4-N,4-N-diethylbenzene-1,4-diamine chloride.
What is the SMILES notation for 4-N,4-N-diethylbenzene-1,4-diamine chloride?
The canonical SMILES for 4-N,4-N-diethylbenzene-1,4-diamine chloride is CCN(CC)c1ccc(N)cc1.[Cl-].
What is the InChIKey of 4-N,4-N-diethylbenzene-1,4-diamine chloride?
The InChIKey is XTBFKMDOQMQYPP-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H16N2.ClH/c1-3-12(4-2)10-7-5-9(11)6-8-10;/h5-8H,3-4,11H2,1-2H3;1H/p-1.
What are the key properties of 4-N,4-N-diethylbenzene-1,4-diamine chloride?
4-N,4-N-diethylbenzene-1,4-diamine chloride has a molecular weight of 199.71 g/mol, XLogP of -0.88, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N,4-N-diethylbenzene-1,4-diamine chloride is sourced from PubChem (CID 18327270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).