3-N-(4-tert-butylphenyl)-3-N-methylbenzene-1,3-diamine

C17H22N2 — CID 117028859

IUPAC3-N-(4-tert-butylphenyl)-3-N-methylbenzene-1,3-diamine
SMILESCN(c1ccc(C(C)(C)C)cc1)c1cccc(N)c1
InChIInChI=1S/C17H22N2/c1-17(2,3)13-8-10-15(11-9-13)19(4)16-7-5-6-14(18)12-16/h5-12H,18H2,1-4H3
InChIKeyBQYPMXKOZICCEL-UHFFFAOYSA-N
MW254.38 g/mol
LogP4.33
Rot. Bonds2

About 3-N-(4-tert-butylphenyl)-3-N-methylbenzene-1,3-diamine

3-N-(4-tert-butylphenyl)-3-N-methylbenzene-1,3-diamine (PubChem CID 117028859) has the molecular formula C17H22N2 and a molecular weight of 254.38 g/mol. Its IUPAC name is 3-N-(4-tert-butylphenyl)-3-N-methylbenzene-1,3-diamine.

Molecular Properties

Compound Name3-N-(4-tert-butylphenyl)-3-N-methylbenzene-1,3-diamine
PubChem CID117028859
Molecular FormulaC17H22N2
Molecular Weight254.38 g/mol
Exact Mass254.18
IUPAC Name3-N-(4-tert-butylphenyl)-3-N-methylbenzene-1,3-diamine
SMILESCN(c1ccc(C(C)(C)C)cc1)c1cccc(N)c1
InChIInChI=1S/C17H22N2/c1-17(2,3)13-8-10-15(11-9-13)19(4)16-7-5-6-14(18)12-16/h5-12H,18H2,1-4H3
InChIKeyBQYPMXKOZICCEL-UHFFFAOYSA-N
XLogP4.33
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.38
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Desipramine
CID 2995
Leucomalachite green
CID 67215
Bis(p-(dimethylamino)phenyl)methane
CID 7567
Leucocrystal Violet
CID 69048
Solvent Yellow 34
CID 10298
4,4'-Dioctyldiphenylamine
CID 7569
4,4'-Bis(1,1,3,3-tetramethylbutyl)diphenylamine
CID 85069
Benzenamine, 4-(1-methyl-1-phenylethyl)-N-[4-(1-methyl-1-phenylethyl)phenyl]-
CID 82343
4-Dimethylaminostilbene
CID 640024
N,N,N',N'-Tetramethylbenzidine
CID 9702
4,4'-Methylenebis(N-methylaniline)
CID 15735
Didesmethylimipramine
CID 159642

Frequently Asked Questions

What is the IUPAC name of 3-N-(4-tert-butylphenyl)-3-N-methylbenzene-1,3-diamine?
The IUPAC name of 3-N-(4-tert-butylphenyl)-3-N-methylbenzene-1,3-diamine (CID 117028859) is 3-N-(4-tert-butylphenyl)-3-N-methylbenzene-1,3-diamine.
What is the SMILES notation for 3-N-(4-tert-butylphenyl)-3-N-methylbenzene-1,3-diamine?
The canonical SMILES for 3-N-(4-tert-butylphenyl)-3-N-methylbenzene-1,3-diamine is CN(c1ccc(C(C)(C)C)cc1)c1cccc(N)c1.
What is the InChIKey of 3-N-(4-tert-butylphenyl)-3-N-methylbenzene-1,3-diamine?
The InChIKey is BQYPMXKOZICCEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2/c1-17(2,3)13-8-10-15(11-9-13)19(4)16-7-5-6-14(18)12-16/h5-12H,18H2,1-4H3.
What are the key properties of 3-N-(4-tert-butylphenyl)-3-N-methylbenzene-1,3-diamine?
3-N-(4-tert-butylphenyl)-3-N-methylbenzene-1,3-diamine has a molecular weight of 254.38 g/mol, XLogP of 4.33, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-(4-tert-butylphenyl)-3-N-methylbenzene-1,3-diamine is sourced from PubChem (CID 117028859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).