4-(4-amino-3,5-dimethylphenyl)-2,6-dimethylaniline;dihydrate;dihydrochloride

C16H26Cl2N2O2 — CID 19836601

IUPAC4-(4-amino-3,5-dimethylphenyl)-2,6-dimethylaniline;dihydrate;dihydrochloride
SMILESCc1cc(-c2cc(C)c(N)c(C)c2)cc(C)c1N.Cl.Cl.O.O
InChIInChI=1S/C16H20N2.2ClH.2H2O/c1-9-5-13(6-10(2)15(9)17)14-7-11(3)16(18)12(4)8-14;;;;/h5-8H,17-18H2,1-4H3;2*1H;2*1H2
InChIKeyCJRXJBONCVPXPJ-UHFFFAOYSA-N
MW349.30 g/mol
LogP2.95
Rot. Bonds1

About 4-(4-amino-3,5-dimethylphenyl)-2,6-dimethylaniline;dihydrate;dihydrochloride

4-(4-amino-3,5-dimethylphenyl)-2,6-dimethylaniline;dihydrate;dihydrochloride (PubChem CID 19836601) has the molecular formula C16H26Cl2N2O2 and a molecular weight of 349.30 g/mol. Its IUPAC name is 4-(4-amino-3,5-dimethylphenyl)-2,6-dimethylaniline;dihydrate;dihydrochloride.

Molecular Properties

Compound Name4-(4-amino-3,5-dimethylphenyl)-2,6-dimethylaniline;dihydrate;dihydrochloride
PubChem CID19836601
Molecular FormulaC16H26Cl2N2O2
Molecular Weight349.30 g/mol
Exact Mass348.14
IUPAC Name4-(4-amino-3,5-dimethylphenyl)-2,6-dimethylaniline;dihydrate;dihydrochloride
SMILESCc1cc(-c2cc(C)c(N)c(C)c2)cc(C)c1N.Cl.Cl.O.O
InChIInChI=1S/C16H20N2.2ClH.2H2O/c1-9-5-13(6-10(2)15(9)17)14-7-11(3)16(18)12(4)8-14;;;;/h5-8H,17-18H2,1-4H3;2*1H;2*1H2
InChIKeyCJRXJBONCVPXPJ-UHFFFAOYSA-N
XLogP2.95
TPSA115.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.30
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(4-amino-3,5-dimethylphenyl)-2,6-dimethylaniline;dihydrate;dihydrochloride?
The IUPAC name of 4-(4-amino-3,5-dimethylphenyl)-2,6-dimethylaniline;dihydrate;dihydrochloride (CID 19836601) is 4-(4-amino-3,5-dimethylphenyl)-2,6-dimethylaniline;dihydrate;dihydrochloride.
What is the SMILES notation for 4-(4-amino-3,5-dimethylphenyl)-2,6-dimethylaniline;dihydrate;dihydrochloride?
The canonical SMILES for 4-(4-amino-3,5-dimethylphenyl)-2,6-dimethylaniline;dihydrate;dihydrochloride is Cc1cc(-c2cc(C)c(N)c(C)c2)cc(C)c1N.Cl.Cl.O.O.
What is the InChIKey of 4-(4-amino-3,5-dimethylphenyl)-2,6-dimethylaniline;dihydrate;dihydrochloride?
The InChIKey is CJRXJBONCVPXPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2.2ClH.2H2O/c1-9-5-13(6-10(2)15(9)17)14-7-11(3)16(18)12(4)8-14;;;;/h5-8H,17-18H2,1-4H3;2*1H;2*1H2.
What are the key properties of 4-(4-amino-3,5-dimethylphenyl)-2,6-dimethylaniline;dihydrate;dihydrochloride?
4-(4-amino-3,5-dimethylphenyl)-2,6-dimethylaniline;dihydrate;dihydrochloride has a molecular weight of 349.30 g/mol, XLogP of 2.95, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-amino-3,5-dimethylphenyl)-2,6-dimethylaniline;dihydrate;dihydrochloride is sourced from PubChem (CID 19836601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).