ethane;5-[(3-methylphenyl)methylideneamino]benzene-1,3-diamine

C18H27N3 — CID 145010832

IUPACethane;5-[(3-methylphenyl)methylideneamino]benzene-1,3-diamine
SMILESCC.CC.Cc1cccc(/C=N/c2cc(N)cc(N)c2)c1
InChIInChI=1S/C14H15N3.2C2H6/c1-10-3-2-4-11(5-10)9-17-14-7-12(15)6-13(16)8-14;2*1-2/h2-9H,15-16H2,1H3;2*1-2H3/b17-9+;;
InChIKeyYWIXGEZNJUOQNR-CECDQNOMSA-N
MW285.44 g/mol
LogP4.96
Rot. Bonds2

About ethane;5-[(3-methylphenyl)methylideneamino]benzene-1,3-diamine

ethane;5-[(3-methylphenyl)methylideneamino]benzene-1,3-diamine (PubChem CID 145010832) has the molecular formula C18H27N3 and a molecular weight of 285.44 g/mol. Its IUPAC name is ethane;5-[(3-methylphenyl)methylideneamino]benzene-1,3-diamine.

Molecular Properties

Compound Nameethane;5-[(3-methylphenyl)methylideneamino]benzene-1,3-diamine
PubChem CID145010832
Molecular FormulaC18H27N3
Molecular Weight285.44 g/mol
Exact Mass285.22
IUPAC Nameethane;5-[(3-methylphenyl)methylideneamino]benzene-1,3-diamine
SMILESCC.CC.Cc1cccc(/C=N/c2cc(N)cc(N)c2)c1
InChIInChI=1S/C14H15N3.2C2H6/c1-10-3-2-4-11(5-10)9-17-14-7-12(15)6-13(16)8-14;2*1-2/h2-9H,15-16H2,1H3;2*1-2H3/b17-9+;;
InChIKeyYWIXGEZNJUOQNR-CECDQNOMSA-N
XLogP4.96
TPSA64.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.44
LogP ≤ 54.96
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of ethane;5-[(3-methylphenyl)methylideneamino]benzene-1,3-diamine?
The IUPAC name of ethane;5-[(3-methylphenyl)methylideneamino]benzene-1,3-diamine (CID 145010832) is ethane;5-[(3-methylphenyl)methylideneamino]benzene-1,3-diamine.
What is the SMILES notation for ethane;5-[(3-methylphenyl)methylideneamino]benzene-1,3-diamine?
The canonical SMILES for ethane;5-[(3-methylphenyl)methylideneamino]benzene-1,3-diamine is CC.CC.Cc1cccc(/C=N/c2cc(N)cc(N)c2)c1.
What is the InChIKey of ethane;5-[(3-methylphenyl)methylideneamino]benzene-1,3-diamine?
The InChIKey is YWIXGEZNJUOQNR-CECDQNOMSA-N. The full InChI is InChI=1S/C14H15N3.2C2H6/c1-10-3-2-4-11(5-10)9-17-14-7-12(15)6-13(16)8-14;2*1-2/h2-9H,15-16H2,1H3;2*1-2H3/b17-9+;;.
What are the key properties of ethane;5-[(3-methylphenyl)methylideneamino]benzene-1,3-diamine?
ethane;5-[(3-methylphenyl)methylideneamino]benzene-1,3-diamine has a molecular weight of 285.44 g/mol, XLogP of 4.96, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;5-[(3-methylphenyl)methylideneamino]benzene-1,3-diamine is sourced from PubChem (CID 145010832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).