4-methanimidoyl-3-N,6-dimethylbenzene-1,3-diamine

C9H13N3 — CID 146283933

IUPAC4-methanimidoyl-3-N,6-dimethylbenzene-1,3-diamine
SMILES[H]/N=C/c1cc(C)c(N)cc1NC
InChIInChI=1S/C9H13N3/c1-6-3-7(5-10)9(12-2)4-8(6)11/h3-5,10,12H,11H2,1-2H3/b10-5+
InChIKeySCSYEMBBXNAJHB-BJMVGYQFSA-N
MW163.22 g/mol
LogP1.62
Rot. Bonds2

About 4-methanimidoyl-3-N,6-dimethylbenzene-1,3-diamine

4-methanimidoyl-3-N,6-dimethylbenzene-1,3-diamine (PubChem CID 146283933) has the molecular formula C9H13N3 and a molecular weight of 163.22 g/mol. Its IUPAC name is 4-methanimidoyl-3-N,6-dimethylbenzene-1,3-diamine.

Molecular Properties

Compound Name4-methanimidoyl-3-N,6-dimethylbenzene-1,3-diamine
PubChem CID146283933
Molecular FormulaC9H13N3
Molecular Weight163.22 g/mol
Exact Mass163.11
IUPAC Name4-methanimidoyl-3-N,6-dimethylbenzene-1,3-diamine
SMILES[H]/N=C/c1cc(C)c(N)cc1NC
InChIInChI=1S/C9H13N3/c1-6-3-7(5-10)9(12-2)4-8(6)11/h3-5,10,12H,11H2,1-2H3/b10-5+
InChIKeySCSYEMBBXNAJHB-BJMVGYQFSA-N
XLogP1.62
TPSA61.90 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.22
LogP ≤ 51.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethane;2-methanimidoyl-N,4-dimethyl-5-propan-2-ylaniline
CID 176694219
5-amino-4-methanimidoyl-2-methylphenol
CID 164586972
N-(2-methanimidoyl-4,5-dimethylphenyl)acetamide
CID 143701091
5-ethyl-2-methanimidoyl-N-methylaniline
CID 143482570
4-[[4-methanimidoyl-3-(methylamino)phenyl]methyl]pyridine-2,6-diamine
CID 145270369
4-ethenyl-3-N-ethyl-6-methylbenzene-1,3-diamine
CID 164587046
5-methanimidoyl-2-methoxy-4-methylaniline
CID 143227854
3-methanimidoyl-4-methylaniline
CID 142987257
2-chloro-3-methanimidoyl-1-N-methylbenzene-1,4-diamine
CID 134297751
2-iodo-4-methanimidoyl-3-N-methylbenzene-1,3-diamine
CID 146622314
N-(difluoromethyl)-2-methanimidoyl-4-methylaniline
CID 176988772
2-methanimidoyl-4-(4-methylphenyl)aniline
CID 145157204

Frequently Asked Questions

What is the IUPAC name of 4-methanimidoyl-3-N,6-dimethylbenzene-1,3-diamine?
The IUPAC name of 4-methanimidoyl-3-N,6-dimethylbenzene-1,3-diamine (CID 146283933) is 4-methanimidoyl-3-N,6-dimethylbenzene-1,3-diamine.
What is the SMILES notation for 4-methanimidoyl-3-N,6-dimethylbenzene-1,3-diamine?
The canonical SMILES for 4-methanimidoyl-3-N,6-dimethylbenzene-1,3-diamine is [H]/N=C/c1cc(C)c(N)cc1NC.
What is the InChIKey of 4-methanimidoyl-3-N,6-dimethylbenzene-1,3-diamine?
The InChIKey is SCSYEMBBXNAJHB-BJMVGYQFSA-N. The full InChI is InChI=1S/C9H13N3/c1-6-3-7(5-10)9(12-2)4-8(6)11/h3-5,10,12H,11H2,1-2H3/b10-5+.
What are the key properties of 4-methanimidoyl-3-N,6-dimethylbenzene-1,3-diamine?
4-methanimidoyl-3-N,6-dimethylbenzene-1,3-diamine has a molecular weight of 163.22 g/mol, XLogP of 1.62, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methanimidoyl-3-N,6-dimethylbenzene-1,3-diamine is sourced from PubChem (CID 146283933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).