N-(4-amino-2-methylphenyl)-N-formylformamide;N-(4-amino-2-methylphenyl)-N-methylformamide;1-N,1-N,2-trimethylbenzene-1,4-diamine

C27H36N6O3 — CID 143548493

IUPACN-(4-amino-2-methylphenyl)-N-formylformamide;N-(4-amino-2-methylphenyl)-N-methylformamide;1-N,1-N,2-trimethylbenzene-1,4-diamine
SMILESCc1cc(N)ccc1N(C)C.Cc1cc(N)ccc1N(C)C=O.Cc1cc(N)ccc1N(C=O)C=O
InChIInChI=1S/C9H10N2O2.C9H12N2O.C9H14N2/c1-7-4-8(10)2-3-9(7)11(5-12)6-13;1-7-5-8(10)3-4-9(7)11(2)6-12;1-7-6-8(10)4-5-9(7)11(2)3/h2-6H,10H2,1H3;3-6H,10H2,1-2H3;4-6H,10H2,1-3H3
InChIKeyRWANUGJFXVEBSN-UHFFFAOYSA-N
MW492.62 g/mol
LogP3.51
Rot. Bonds6

About N-(4-amino-2-methylphenyl)-N-formylformamide;N-(4-amino-2-methylphenyl)-N-methylformamide;1-N,1-N,2-trimethylbenzene-1,4-diamine

N-(4-amino-2-methylphenyl)-N-formylformamide;N-(4-amino-2-methylphenyl)-N-methylformamide;1-N,1-N,2-trimethylbenzene-1,4-diamine (PubChem CID 143548493) has the molecular formula C27H36N6O3 and a molecular weight of 492.62 g/mol. Its IUPAC name is N-(4-amino-2-methylphenyl)-N-formylformamide;N-(4-amino-2-methylphenyl)-N-methylformamide;1-N,1-N,2-trimethylbenzene-1,4-diamine.

Molecular Properties

Compound NameN-(4-amino-2-methylphenyl)-N-formylformamide;N-(4-amino-2-methylphenyl)-N-methylformamide;1-N,1-N,2-trimethylbenzene-1,4-diamine
PubChem CID143548493
Molecular FormulaC27H36N6O3
Molecular Weight492.62 g/mol
Exact Mass492.28
IUPAC NameN-(4-amino-2-methylphenyl)-N-formylformamide;N-(4-amino-2-methylphenyl)-N-methylformamide;1-N,1-N,2-trimethylbenzene-1,4-diamine
SMILESCc1cc(N)ccc1N(C)C.Cc1cc(N)ccc1N(C)C=O.Cc1cc(N)ccc1N(C=O)C=O
InChIInChI=1S/C9H10N2O2.C9H12N2O.C9H14N2/c1-7-4-8(10)2-3-9(7)11(5-12)6-13;1-7-5-8(10)3-4-9(7)11(2)6-12;1-7-6-8(10)4-5-9(7)11(2)3/h2-6H,10H2,1H3;3-6H,10H2,1-2H3;4-6H,10H2,1-3H3
InChIKeyRWANUGJFXVEBSN-UHFFFAOYSA-N
XLogP3.51
TPSA138.99 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.62
LogP ≤ 53.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_K(2)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze N-(4-amino-2-methylphenyl)-N-formylformamide;N-(4-amino-2-methylphenyl)-N-methylformamide;1-N,1-N,2-trimethylbenzene-1,4-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(4-amino-2-methylphenyl)-N-formylformamide;N-(4-amino-2-methylphenyl)-N-methylformamide;1-N,1-N,2-trimethylbenzene-1,4-diamine?
The IUPAC name of N-(4-amino-2-methylphenyl)-N-formylformamide;N-(4-amino-2-methylphenyl)-N-methylformamide;1-N,1-N,2-trimethylbenzene-1,4-diamine (CID 143548493) is N-(4-amino-2-methylphenyl)-N-formylformamide;N-(4-amino-2-methylphenyl)-N-methylformamide;1-N,1-N,2-trimethylbenzene-1,4-diamine.
What is the SMILES notation for N-(4-amino-2-methylphenyl)-N-formylformamide;N-(4-amino-2-methylphenyl)-N-methylformamide;1-N,1-N,2-trimethylbenzene-1,4-diamine?
The canonical SMILES for N-(4-amino-2-methylphenyl)-N-formylformamide;N-(4-amino-2-methylphenyl)-N-methylformamide;1-N,1-N,2-trimethylbenzene-1,4-diamine is Cc1cc(N)ccc1N(C)C.Cc1cc(N)ccc1N(C)C=O.Cc1cc(N)ccc1N(C=O)C=O.
What is the InChIKey of N-(4-amino-2-methylphenyl)-N-formylformamide;N-(4-amino-2-methylphenyl)-N-methylformamide;1-N,1-N,2-trimethylbenzene-1,4-diamine?
The InChIKey is RWANUGJFXVEBSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N2O2.C9H12N2O.C9H14N2/c1-7-4-8(10)2-3-9(7)11(5-12)6-13;1-7-5-8(10)3-4-9(7)11(2)6-12;1-7-6-8(10)4-5-9(7)11(2)3/h2-6H,10H2,1H3;3-6H,10H2,1-2H3;4-6H,10H2,1-3H3.
What are the key properties of N-(4-amino-2-methylphenyl)-N-formylformamide;N-(4-amino-2-methylphenyl)-N-methylformamide;1-N,1-N,2-trimethylbenzene-1,4-diamine?
N-(4-amino-2-methylphenyl)-N-formylformamide;N-(4-amino-2-methylphenyl)-N-methylformamide;1-N,1-N,2-trimethylbenzene-1,4-diamine has a molecular weight of 492.62 g/mol, XLogP of 3.51, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-amino-2-methylphenyl)-N-formylformamide;N-(4-amino-2-methylphenyl)-N-methylformamide;1-N,1-N,2-trimethylbenzene-1,4-diamine is sourced from PubChem (CID 143548493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).