1-N-[3-(4-amino-2-methylanilino)-2,2-dimethylpropyl]-2-methylbenzene-1,4-diamine;tetrahydrochloride

C19H32Cl4N4 — CID 69433542

IUPAC1-N-[3-(4-amino-2-methylanilino)-2,2-dimethylpropyl]-2-methylbenzene-1,4-diamine;tetrahydrochloride
SMILESCc1cc(N)ccc1NCC(C)(C)CNc1ccc(N)cc1C.Cl.Cl.Cl.Cl
InChIInChI=1S/C19H28N4.4ClH/c1-13-9-15(20)5-7-17(13)22-11-19(3,4)12-23-18-8-6-16(21)10-14(18)2;;;;/h5-10,22-23H,11-12,20-21H2,1-4H3;4*1H
InChIKeyZTQZDCJIPKKWIG-UHFFFAOYSA-N
MW458.31 g/mol
LogP5.71
Rot. Bonds6

About 1-N-[3-(4-amino-2-methylanilino)-2,2-dimethylpropyl]-2-methylbenzene-1,4-diamine;tetrahydrochloride

1-N-[3-(4-amino-2-methylanilino)-2,2-dimethylpropyl]-2-methylbenzene-1,4-diamine;tetrahydrochloride (PubChem CID 69433542) has the molecular formula C19H32Cl4N4 and a molecular weight of 458.31 g/mol. Its IUPAC name is 1-N-[3-(4-amino-2-methylanilino)-2,2-dimethylpropyl]-2-methylbenzene-1,4-diamine;tetrahydrochloride.

Molecular Properties

Compound Name1-N-[3-(4-amino-2-methylanilino)-2,2-dimethylpropyl]-2-methylbenzene-1,4-diamine;tetrahydrochloride
PubChem CID69433542
Molecular FormulaC19H32Cl4N4
Molecular Weight458.31 g/mol
Exact Mass456.14
IUPAC Name1-N-[3-(4-amino-2-methylanilino)-2,2-dimethylpropyl]-2-methylbenzene-1,4-diamine;tetrahydrochloride
SMILESCc1cc(N)ccc1NCC(C)(C)CNc1ccc(N)cc1C.Cl.Cl.Cl.Cl
InChIInChI=1S/C19H28N4.4ClH/c1-13-9-15(20)5-7-17(13)22-11-19(3,4)12-23-18-8-6-16(21)10-14(18)2;;;;/h5-10,22-23H,11-12,20-21H2,1-4H3;4*1H
InChIKeyZTQZDCJIPKKWIG-UHFFFAOYSA-N
XLogP5.71
TPSA76.10 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.31
LogP ≤ 55.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(4-amino-2-methylanilino)-2,2-dimethylpropan-1-ol
CID 23104306
3-(4-amino-2-methylanilino)-2,2-difluoropropan-1-ol
CID 106167522
1-N-[3-(4-amino-2-methylanilino)-2,2-dimethylpropyl]-2-methylbenzene-1,4-diamine;2,2-dimethyl-N,N'-bis(2-methyl-4-nitrophenyl)propane-1,3-diamine;2,2-dimethylpropane-1,3-diamine;1-fluoro-2-methyl-4-nitrobenzene;tetrahydrochloride
CID 157294589
2-(4-amino-2-methylanilino)ethanol;hydrate
CID 70505046
1-N-(2,2-dimethylbutyl)-2-iodobenzene-1,4-diamine
CID 103460116
1-N-(3-ethylpentan-3-yl)-2-methylbenzene-1,4-diamine
CID 65039825
1-N-iodo-2-methylbenzene-1,4-diamine
CID 163574989
2-chloro-1-N-[3-(dimethylamino)-2,2-dimethylpropyl]benzene-1,4-diamine
CID 28903125
3-(4-amino-2-methylanilino)propanoate
CID 23104650
2-methyl-1-N-[(1-methylpyrazol-4-yl)methyl]benzene-1,4-diamine
CID 61350782
ethyl 4-(4-amino-2-methylanilino)butanoate
CID 58596159
1-N-(6-methoxyhexyl)-2-methylbenzene-1,4-diamine
CID 58596116

Frequently Asked Questions

What is the IUPAC name of 1-N-[3-(4-amino-2-methylanilino)-2,2-dimethylpropyl]-2-methylbenzene-1,4-diamine;tetrahydrochloride?
The IUPAC name of 1-N-[3-(4-amino-2-methylanilino)-2,2-dimethylpropyl]-2-methylbenzene-1,4-diamine;tetrahydrochloride (CID 69433542) is 1-N-[3-(4-amino-2-methylanilino)-2,2-dimethylpropyl]-2-methylbenzene-1,4-diamine;tetrahydrochloride.
What is the SMILES notation for 1-N-[3-(4-amino-2-methylanilino)-2,2-dimethylpropyl]-2-methylbenzene-1,4-diamine;tetrahydrochloride?
The canonical SMILES for 1-N-[3-(4-amino-2-methylanilino)-2,2-dimethylpropyl]-2-methylbenzene-1,4-diamine;tetrahydrochloride is Cc1cc(N)ccc1NCC(C)(C)CNc1ccc(N)cc1C.Cl.Cl.Cl.Cl.
What is the InChIKey of 1-N-[3-(4-amino-2-methylanilino)-2,2-dimethylpropyl]-2-methylbenzene-1,4-diamine;tetrahydrochloride?
The InChIKey is ZTQZDCJIPKKWIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N4.4ClH/c1-13-9-15(20)5-7-17(13)22-11-19(3,4)12-23-18-8-6-16(21)10-14(18)2;;;;/h5-10,22-23H,11-12,20-21H2,1-4H3;4*1H.
What are the key properties of 1-N-[3-(4-amino-2-methylanilino)-2,2-dimethylpropyl]-2-methylbenzene-1,4-diamine;tetrahydrochloride?
1-N-[3-(4-amino-2-methylanilino)-2,2-dimethylpropyl]-2-methylbenzene-1,4-diamine;tetrahydrochloride has a molecular weight of 458.31 g/mol, XLogP of 5.71, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[3-(4-amino-2-methylanilino)-2,2-dimethylpropyl]-2-methylbenzene-1,4-diamine;tetrahydrochloride is sourced from PubChem (CID 69433542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).