4-(4-amino-3-methylphenyl)-2-methylaniline;isocyanic acid

C16H18N4O2 — CID 87135424

IUPAC4-(4-amino-3-methylphenyl)-2-methylaniline;isocyanic acid
SMILESCc1cc(-c2ccc(N)c(C)c2)ccc1N.N=C=O.N=C=O
InChIInChI=1S/C14H16N2.2CHNO/c1-9-7-11(3-5-13(9)15)12-4-6-14(16)10(2)8-12;2*2-1-3/h3-8H,15-16H2,1-2H3;2*2H
InChIKeyZJUASSLCUAMUJM-UHFFFAOYSA-N
MW298.35 g/mol
LogP2.94
Rot. Bonds1

About 4-(4-amino-3-methylphenyl)-2-methylaniline;isocyanic acid

4-(4-amino-3-methylphenyl)-2-methylaniline;isocyanic acid (PubChem CID 87135424) has the molecular formula C16H18N4O2 and a molecular weight of 298.35 g/mol. Its IUPAC name is 4-(4-amino-3-methylphenyl)-2-methylaniline;isocyanic acid.

Molecular Properties

Compound Name4-(4-amino-3-methylphenyl)-2-methylaniline;isocyanic acid
PubChem CID87135424
Molecular FormulaC16H18N4O2
Molecular Weight298.35 g/mol
Exact Mass298.14
IUPAC Name4-(4-amino-3-methylphenyl)-2-methylaniline;isocyanic acid
SMILESCc1cc(-c2ccc(N)c(C)c2)ccc1N.N=C=O.N=C=O
InChIInChI=1S/C14H16N2.2CHNO/c1-9-7-11(3-5-13(9)15)12-4-6-14(16)10(2)8-12;2*2-1-3/h3-8H,15-16H2,1-2H3;2*2H
InChIKeyZJUASSLCUAMUJM-UHFFFAOYSA-N
XLogP2.94
TPSA133.88 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.35
LogP ≤ 52.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(4-amino-3-methylphenyl)-2-methylaniline;isocyanic acid?
The IUPAC name of 4-(4-amino-3-methylphenyl)-2-methylaniline;isocyanic acid (CID 87135424) is 4-(4-amino-3-methylphenyl)-2-methylaniline;isocyanic acid.
What is the SMILES notation for 4-(4-amino-3-methylphenyl)-2-methylaniline;isocyanic acid?
The canonical SMILES for 4-(4-amino-3-methylphenyl)-2-methylaniline;isocyanic acid is Cc1cc(-c2ccc(N)c(C)c2)ccc1N.N=C=O.N=C=O.
What is the InChIKey of 4-(4-amino-3-methylphenyl)-2-methylaniline;isocyanic acid?
The InChIKey is ZJUASSLCUAMUJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2.2CHNO/c1-9-7-11(3-5-13(9)15)12-4-6-14(16)10(2)8-12;2*2-1-3/h3-8H,15-16H2,1-2H3;2*2H.
What are the key properties of 4-(4-amino-3-methylphenyl)-2-methylaniline;isocyanic acid?
4-(4-amino-3-methylphenyl)-2-methylaniline;isocyanic acid has a molecular weight of 298.35 g/mol, XLogP of 2.94, 1 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-amino-3-methylphenyl)-2-methylaniline;isocyanic acid is sourced from PubChem (CID 87135424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).