4-(4-aminophenyl)-2-methylaniline;isocyanic acid

C16H17N5O3 — CID 175201800

IUPAC4-(4-aminophenyl)-2-methylaniline;isocyanic acid
SMILESCc1cc(-c2ccc(N)cc2)ccc1N.N=C=O.N=C=O.N=C=O
InChIInChI=1S/C13H14N2.3CHNO/c1-9-8-11(4-7-13(9)15)10-2-5-12(14)6-3-10;3*2-1-3/h2-8H,14-15H2,1H3;3*2H
InChIKeyWPWHNTFALTYOTB-UHFFFAOYSA-N
MW327.34 g/mol
LogP2.53
Rot. Bonds1

About 4-(4-aminophenyl)-2-methylaniline;isocyanic acid

4-(4-aminophenyl)-2-methylaniline;isocyanic acid (PubChem CID 175201800) has the molecular formula C16H17N5O3 and a molecular weight of 327.34 g/mol. Its IUPAC name is 4-(4-aminophenyl)-2-methylaniline;isocyanic acid.

Molecular Properties

Compound Name4-(4-aminophenyl)-2-methylaniline;isocyanic acid
PubChem CID175201800
Molecular FormulaC16H17N5O3
Molecular Weight327.34 g/mol
Exact Mass327.13
IUPAC Name4-(4-aminophenyl)-2-methylaniline;isocyanic acid
SMILESCc1cc(-c2ccc(N)cc2)ccc1N.N=C=O.N=C=O.N=C=O
InChIInChI=1S/C13H14N2.3CHNO/c1-9-8-11(4-7-13(9)15)10-2-5-12(14)6-3-10;3*2-1-3/h2-8H,14-15H2,1H3;3*2H
InChIKeyWPWHNTFALTYOTB-UHFFFAOYSA-N
XLogP2.53
TPSA174.80 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.34
LogP ≤ 52.53
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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-aminophenyl)-2-methylaniline;isocyanic acid?
The IUPAC name of 4-(4-aminophenyl)-2-methylaniline;isocyanic acid (CID 175201800) is 4-(4-aminophenyl)-2-methylaniline;isocyanic acid.
What is the SMILES notation for 4-(4-aminophenyl)-2-methylaniline;isocyanic acid?
The canonical SMILES for 4-(4-aminophenyl)-2-methylaniline;isocyanic acid is Cc1cc(-c2ccc(N)cc2)ccc1N.N=C=O.N=C=O.N=C=O.
What is the InChIKey of 4-(4-aminophenyl)-2-methylaniline;isocyanic acid?
The InChIKey is WPWHNTFALTYOTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2.3CHNO/c1-9-8-11(4-7-13(9)15)10-2-5-12(14)6-3-10;3*2-1-3/h2-8H,14-15H2,1H3;3*2H.
What are the key properties of 4-(4-aminophenyl)-2-methylaniline;isocyanic acid?
4-(4-aminophenyl)-2-methylaniline;isocyanic acid has a molecular weight of 327.34 g/mol, XLogP of 2.53, 1 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-aminophenyl)-2-methylaniline;isocyanic acid is sourced from PubChem (CID 175201800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).