2-N-cyclohexa-1,5-dien-1-yl-1-N-[(3-methylphenyl)methyl]benzene-1,2-diamine

C20H22N2 — CID 71090919

IUPAC2-N-cyclohexa-1,5-dien-1-yl-1-N-[(3-methylphenyl)methyl]benzene-1,2-diamine
SMILESCc1cccc(CNc2ccccc2NC2=CCCC=C2)c1
InChIInChI=1S/C20H22N2/c1-16-8-7-9-17(14-16)15-21-19-12-5-6-13-20(19)22-18-10-3-2-4-11-18/h3,5-14,21-22H,2,4,15H2,1H3
InChIKeyIOYBQRNCAPPSPC-UHFFFAOYSA-N
MW290.41 g/mol
LogP5.25
Rot. Bonds5

About 2-N-cyclohexa-1,5-dien-1-yl-1-N-[(3-methylphenyl)methyl]benzene-1,2-diamine

2-N-cyclohexa-1,5-dien-1-yl-1-N-[(3-methylphenyl)methyl]benzene-1,2-diamine (PubChem CID 71090919) has the molecular formula C20H22N2 and a molecular weight of 290.41 g/mol. Its IUPAC name is 2-N-cyclohexa-1,5-dien-1-yl-1-N-[(3-methylphenyl)methyl]benzene-1,2-diamine.

Molecular Properties

Compound Name2-N-cyclohexa-1,5-dien-1-yl-1-N-[(3-methylphenyl)methyl]benzene-1,2-diamine
PubChem CID71090919
Molecular FormulaC20H22N2
Molecular Weight290.41 g/mol
Exact Mass290.18
IUPAC Name2-N-cyclohexa-1,5-dien-1-yl-1-N-[(3-methylphenyl)methyl]benzene-1,2-diamine
SMILESCc1cccc(CNc2ccccc2NC2=CCCC=C2)c1
InChIInChI=1S/C20H22N2/c1-16-8-7-9-17(14-16)15-21-19-12-5-6-13-20(19)22-18-10-3-2-4-11-18/h3,5-14,21-22H,2,4,15H2,1H3
InChIKeyIOYBQRNCAPPSPC-UHFFFAOYSA-N
XLogP5.25
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500290.41
LogP ≤ 55.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-N-cyclohexa-1,5-dien-1-yl-1-N-[(3-methylphenyl)methyl]benzene-1,2-diamine?
The IUPAC name of 2-N-cyclohexa-1,5-dien-1-yl-1-N-[(3-methylphenyl)methyl]benzene-1,2-diamine (CID 71090919) is 2-N-cyclohexa-1,5-dien-1-yl-1-N-[(3-methylphenyl)methyl]benzene-1,2-diamine.
What is the SMILES notation for 2-N-cyclohexa-1,5-dien-1-yl-1-N-[(3-methylphenyl)methyl]benzene-1,2-diamine?
The canonical SMILES for 2-N-cyclohexa-1,5-dien-1-yl-1-N-[(3-methylphenyl)methyl]benzene-1,2-diamine is Cc1cccc(CNc2ccccc2NC2=CCCC=C2)c1.
What is the InChIKey of 2-N-cyclohexa-1,5-dien-1-yl-1-N-[(3-methylphenyl)methyl]benzene-1,2-diamine?
The InChIKey is IOYBQRNCAPPSPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2/c1-16-8-7-9-17(14-16)15-21-19-12-5-6-13-20(19)22-18-10-3-2-4-11-18/h3,5-14,21-22H,2,4,15H2,1H3.
What are the key properties of 2-N-cyclohexa-1,5-dien-1-yl-1-N-[(3-methylphenyl)methyl]benzene-1,2-diamine?
2-N-cyclohexa-1,5-dien-1-yl-1-N-[(3-methylphenyl)methyl]benzene-1,2-diamine has a molecular weight of 290.41 g/mol, XLogP of 5.25, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-cyclohexa-1,5-dien-1-yl-1-N-[(3-methylphenyl)methyl]benzene-1,2-diamine is sourced from PubChem (CID 71090919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).