methylcyclohexane;2-(2-phenylethenyl)benzene-1,3-diamine

C21H28N2 — CID 159997782

IUPACmethylcyclohexane;2-(2-phenylethenyl)benzene-1,3-diamine
SMILESCC1CCCCC1.Nc1cccc(N)c1C=Cc1ccccc1
InChIInChI=1S/C14H14N2.C7H14/c15-13-7-4-8-14(16)12(13)10-9-11-5-2-1-3-6-11;1-7-5-3-2-4-6-7/h1-10H,15-16H2;7H,2-6H2,1H3
InChIKeyOHTNIUKJLUOFCW-UHFFFAOYSA-N
MW308.47 g/mol
LogP5.61
Rot. Bonds2

About methylcyclohexane;2-(2-phenylethenyl)benzene-1,3-diamine

methylcyclohexane;2-(2-phenylethenyl)benzene-1,3-diamine (PubChem CID 159997782) has the molecular formula C21H28N2 and a molecular weight of 308.47 g/mol. Its IUPAC name is methylcyclohexane;2-(2-phenylethenyl)benzene-1,3-diamine.

Molecular Properties

Compound Namemethylcyclohexane;2-(2-phenylethenyl)benzene-1,3-diamine
PubChem CID159997782
Molecular FormulaC21H28N2
Molecular Weight308.47 g/mol
Exact Mass308.23
IUPAC Namemethylcyclohexane;2-(2-phenylethenyl)benzene-1,3-diamine
SMILESCC1CCCCC1.Nc1cccc(N)c1C=Cc1ccccc1
InChIInChI=1S/C14H14N2.C7H14/c15-13-7-4-8-14(16)12(13)10-9-11-5-2-1-3-6-11;1-7-5-3-2-4-6-7/h1-10H,15-16H2;7H,2-6H2,1H3
InChIKeyOHTNIUKJLUOFCW-UHFFFAOYSA-N
XLogP5.61
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500308.47
LogP ≤ 55.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methylcyclohexane;2-(2-phenylethenyl)benzene-1,3-diamine?
The IUPAC name of methylcyclohexane;2-(2-phenylethenyl)benzene-1,3-diamine (CID 159997782) is methylcyclohexane;2-(2-phenylethenyl)benzene-1,3-diamine.
What is the SMILES notation for methylcyclohexane;2-(2-phenylethenyl)benzene-1,3-diamine?
The canonical SMILES for methylcyclohexane;2-(2-phenylethenyl)benzene-1,3-diamine is CC1CCCCC1.Nc1cccc(N)c1C=Cc1ccccc1.
What is the InChIKey of methylcyclohexane;2-(2-phenylethenyl)benzene-1,3-diamine?
The InChIKey is OHTNIUKJLUOFCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2.C7H14/c15-13-7-4-8-14(16)12(13)10-9-11-5-2-1-3-6-11;1-7-5-3-2-4-6-7/h1-10H,15-16H2;7H,2-6H2,1H3.
What are the key properties of methylcyclohexane;2-(2-phenylethenyl)benzene-1,3-diamine?
methylcyclohexane;2-(2-phenylethenyl)benzene-1,3-diamine has a molecular weight of 308.47 g/mol, XLogP of 5.61, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methylcyclohexane;2-(2-phenylethenyl)benzene-1,3-diamine is sourced from PubChem (CID 159997782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).