3-N-(2-cyclohexa-1,3-dien-1-ylphenyl)benzene-1,3-diamine

C18H18N2 — CID 145157984

IUPAC3-N-(2-cyclohexa-1,3-dien-1-ylphenyl)benzene-1,3-diamine
SMILESNc1cccc(Nc2ccccc2C2=CC=CCC2)c1
InChIInChI=1S/C18H18N2/c19-15-9-6-10-16(13-15)20-18-12-5-4-11-17(18)14-7-2-1-3-8-14/h1-2,4-7,9-13,20H,3,8,19H2
InChIKeySETGNRXUSYHYAT-UHFFFAOYSA-N
MW262.36 g/mol
LogP4.75
Rot. Bonds3

About 3-N-(2-cyclohexa-1,3-dien-1-ylphenyl)benzene-1,3-diamine

3-N-(2-cyclohexa-1,3-dien-1-ylphenyl)benzene-1,3-diamine (PubChem CID 145157984) has the molecular formula C18H18N2 and a molecular weight of 262.36 g/mol. Its IUPAC name is 3-N-(2-cyclohexa-1,3-dien-1-ylphenyl)benzene-1,3-diamine.

Molecular Properties

Compound Name3-N-(2-cyclohexa-1,3-dien-1-ylphenyl)benzene-1,3-diamine
PubChem CID145157984
Molecular FormulaC18H18N2
Molecular Weight262.36 g/mol
Exact Mass262.15
IUPAC Name3-N-(2-cyclohexa-1,3-dien-1-ylphenyl)benzene-1,3-diamine
SMILESNc1cccc(Nc2ccccc2C2=CC=CCC2)c1
InChIInChI=1S/C18H18N2/c19-15-9-6-10-16(13-15)20-18-12-5-4-11-17(18)14-7-2-1-3-8-14/h1-2,4-7,9-13,20H,3,8,19H2
InChIKeySETGNRXUSYHYAT-UHFFFAOYSA-N
XLogP4.75
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.36
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-cyclohexa-1,3-dien-1-yl-2-methylaniline
CID 166812427
4-cyclohexa-1,3-dien-1-yl-3-methylaniline
CID 155394306
4-(12-cyclohexa-1,3-dien-1-ylbenzo[10]annulen-5-yl)pyrene
CID 123727351
3-N-(2-propan-2-ylphenyl)benzene-1,3-diamine
CID 43132792
4-(4-cyclohexa-1,3-dien-1-ylphenyl)-N-[4-(4-phenylphenyl)phenyl]aniline
CID 166859893
1-N,3-N-bis(2-phenylphenyl)benzene-1,3-diamine
CID 169027344
3-N-(6-bromo-7-cyclohexa-1,3-dien-1-ylsulfonylpyrrolo[2,3-d]pyrimidin-4-yl)benzene-1,3-diamine
CID 144964220
3-N-(2-propan-2-yloxyphenyl)benzene-1,3-diamine
CID 117027093
3-N-cyclohexa-1,5-dien-1-ylbenzene-1,3-diamine
CID 156839435
2-N-[3-(2-aminoanilino)phenyl]benzene-1,2-diamine
CID 18522059
1-cyclohexa-1,3-dien-1-yl-5H-benzo[b]phosphindole
CID 19043656
1-cyclohexa-1,3-dien-1-yl-4-phenylbenzene
CID 123265998

Frequently Asked Questions

What is the IUPAC name of 3-N-(2-cyclohexa-1,3-dien-1-ylphenyl)benzene-1,3-diamine?
The IUPAC name of 3-N-(2-cyclohexa-1,3-dien-1-ylphenyl)benzene-1,3-diamine (CID 145157984) is 3-N-(2-cyclohexa-1,3-dien-1-ylphenyl)benzene-1,3-diamine.
What is the SMILES notation for 3-N-(2-cyclohexa-1,3-dien-1-ylphenyl)benzene-1,3-diamine?
The canonical SMILES for 3-N-(2-cyclohexa-1,3-dien-1-ylphenyl)benzene-1,3-diamine is Nc1cccc(Nc2ccccc2C2=CC=CCC2)c1.
What is the InChIKey of 3-N-(2-cyclohexa-1,3-dien-1-ylphenyl)benzene-1,3-diamine?
The InChIKey is SETGNRXUSYHYAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2/c19-15-9-6-10-16(13-15)20-18-12-5-4-11-17(18)14-7-2-1-3-8-14/h1-2,4-7,9-13,20H,3,8,19H2.
What are the key properties of 3-N-(2-cyclohexa-1,3-dien-1-ylphenyl)benzene-1,3-diamine?
3-N-(2-cyclohexa-1,3-dien-1-ylphenyl)benzene-1,3-diamine has a molecular weight of 262.36 g/mol, XLogP of 4.75, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-(2-cyclohexa-1,3-dien-1-ylphenyl)benzene-1,3-diamine is sourced from PubChem (CID 145157984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).