2-methylaniline;2-methylbenzene-1,4-diamine;2-methyl-4-phenyldiazenylaniline

C27H32N6 — CID 159282713

IUPAC2-methylaniline;2-methylbenzene-1,4-diamine;2-methyl-4-phenyldiazenylaniline
SMILESCc1cc(/N=N/c2ccccc2)ccc1N.Cc1cc(N)ccc1N.Cc1ccccc1N
InChIInChI=1S/C13H13N3.C7H10N2.C7H9N/c1-10-9-12(7-8-13(10)14)16-15-11-5-3-2-4-6-11;1-5-4-6(8)2-3-7(5)9;1-6-4-2-3-5-7(6)8/h2-9H,14H2,1H3;2-4H,8-9H2,1H3;2-5H,8H2,1H3/b16-15+;;
InChIKeyKZCWIGKDHAHBRH-VRZXRVJBSA-N
MW440.60 g/mol
LogP6.73
Rot. Bonds2

About 2-methylaniline;2-methylbenzene-1,4-diamine;2-methyl-4-phenyldiazenylaniline

2-methylaniline;2-methylbenzene-1,4-diamine;2-methyl-4-phenyldiazenylaniline (PubChem CID 159282713) has the molecular formula C27H32N6 and a molecular weight of 440.60 g/mol. Its IUPAC name is 2-methylaniline;2-methylbenzene-1,4-diamine;2-methyl-4-phenyldiazenylaniline.

Molecular Properties

Compound Name2-methylaniline;2-methylbenzene-1,4-diamine;2-methyl-4-phenyldiazenylaniline
PubChem CID159282713
Molecular FormulaC27H32N6
Molecular Weight440.60 g/mol
Exact Mass440.27
IUPAC Name2-methylaniline;2-methylbenzene-1,4-diamine;2-methyl-4-phenyldiazenylaniline
SMILESCc1cc(/N=N/c2ccccc2)ccc1N.Cc1cc(N)ccc1N.Cc1ccccc1N
InChIInChI=1S/C13H13N3.C7H10N2.C7H9N/c1-10-9-12(7-8-13(10)14)16-15-11-5-3-2-4-6-11;1-5-4-6(8)2-3-7(5)9;1-6-4-2-3-5-7(6)8/h2-9H,14H2,1H3;2-4H,8-9H2,1H3;2-5H,8H2,1H3/b16-15+;;
InChIKeyKZCWIGKDHAHBRH-VRZXRVJBSA-N
XLogP6.73
TPSA128.80 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.60
LogP ≤ 56.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Related Compounds

N-methylmethanamine;4-phenyldiazenylaniline
CID 18792572
4-[[4-[(4-phenyldiazenylphenyl)diazenyl]phenyl]diazenyl]aniline
CID 71332869
2-methylbenzene-1,4-diamine;sulfane
CID 174900310
4-[2-[4-[[4-[2-[4-[[4-[2-[4-[[4-[2-(4-amino-2-methylphenyl)ethenyl]-3-methylphenyl]diazenyl]-2-methylphenyl]ethenyl]-3-methylphenyl]diazenyl]-2-methylphenyl]ethenyl]-3-methylphenyl]diazenyl]-2-methylphenyl]ethenyl]-3-methylaniline
CID 59729744
2-iodo-4-phenyldiazenylaniline
CID 86147627
CID 175394275
CID 175394275
2-methylaniline;dihydrochloride
CID 23331471
CID 159002136
CID 159002136
CID 67897123
CID 67897123
tris(2-methylaniline);phosphane
CID 158408493
4,5-dimethyl-2-phenyldiazenylaniline
CID 88743909
2-methylbenzene-1,4-diamine;nitrobenzene
CID 174411742

Frequently Asked Questions

What is the IUPAC name of 2-methylaniline;2-methylbenzene-1,4-diamine;2-methyl-4-phenyldiazenylaniline?
The IUPAC name of 2-methylaniline;2-methylbenzene-1,4-diamine;2-methyl-4-phenyldiazenylaniline (CID 159282713) is 2-methylaniline;2-methylbenzene-1,4-diamine;2-methyl-4-phenyldiazenylaniline.
What is the SMILES notation for 2-methylaniline;2-methylbenzene-1,4-diamine;2-methyl-4-phenyldiazenylaniline?
The canonical SMILES for 2-methylaniline;2-methylbenzene-1,4-diamine;2-methyl-4-phenyldiazenylaniline is Cc1cc(/N=N/c2ccccc2)ccc1N.Cc1cc(N)ccc1N.Cc1ccccc1N.
What is the InChIKey of 2-methylaniline;2-methylbenzene-1,4-diamine;2-methyl-4-phenyldiazenylaniline?
The InChIKey is KZCWIGKDHAHBRH-VRZXRVJBSA-N. The full InChI is InChI=1S/C13H13N3.C7H10N2.C7H9N/c1-10-9-12(7-8-13(10)14)16-15-11-5-3-2-4-6-11;1-5-4-6(8)2-3-7(5)9;1-6-4-2-3-5-7(6)8/h2-9H,14H2,1H3;2-4H,8-9H2,1H3;2-5H,8H2,1H3/b16-15+;;.
What are the key properties of 2-methylaniline;2-methylbenzene-1,4-diamine;2-methyl-4-phenyldiazenylaniline?
2-methylaniline;2-methylbenzene-1,4-diamine;2-methyl-4-phenyldiazenylaniline has a molecular weight of 440.60 g/mol, XLogP of 6.73, 2 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylaniline;2-methylbenzene-1,4-diamine;2-methyl-4-phenyldiazenylaniline is sourced from PubChem (CID 159282713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).