3-methyl-N-(4-methylcyclohexa-1,3-dien-1-yl)-N-phenylaniline

C20H21N — CID 70917236

IUPAC3-methyl-N-(4-methylcyclohexa-1,3-dien-1-yl)-N-phenylaniline
SMILESCC1=CC=C(N(c2ccccc2)c2cccc(C)c2)CC1
InChIInChI=1S/C20H21N/c1-16-11-13-19(14-12-16)21(18-8-4-3-5-9-18)20-10-6-7-17(2)15-20/h3-11,13,15H,12,14H2,1-2H3
InChIKeyKGVVLRATHSPILZ-UHFFFAOYSA-N
MW275.40 g/mol
LogP5.76
Rot. Bonds3

About 3-methyl-N-(4-methylcyclohexa-1,3-dien-1-yl)-N-phenylaniline

3-methyl-N-(4-methylcyclohexa-1,3-dien-1-yl)-N-phenylaniline (PubChem CID 70917236) has the molecular formula C20H21N and a molecular weight of 275.40 g/mol. Its IUPAC name is 3-methyl-N-(4-methylcyclohexa-1,3-dien-1-yl)-N-phenylaniline.

Molecular Properties

Compound Name3-methyl-N-(4-methylcyclohexa-1,3-dien-1-yl)-N-phenylaniline
PubChem CID70917236
Molecular FormulaC20H21N
Molecular Weight275.40 g/mol
Exact Mass275.17
IUPAC Name3-methyl-N-(4-methylcyclohexa-1,3-dien-1-yl)-N-phenylaniline
SMILESCC1=CC=C(N(c2ccccc2)c2cccc(C)c2)CC1
InChIInChI=1S/C20H21N/c1-16-11-13-19(14-12-16)21(18-8-4-3-5-9-18)20-10-6-7-17(2)15-20/h3-11,13,15H,12,14H2,1-2H3
InChIKeyKGVVLRATHSPILZ-UHFFFAOYSA-N
XLogP5.76
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500275.40
LogP ≤ 55.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

3-methyl-N-[4-[4-(N-(3-methylphenyl)anilino)cyclohexa-1,3-dien-1-yl]cyclohexa-1,3-dien-1-yl]-N-phenylaniline
CID 89122821
4-methyl-N-[4-[4-(N-(4-methylcyclohexa-1,3-dien-1-yl)anilino)phenyl]phenyl]-N-phenylaniline
CID 70809771
ethane;3-methyl-N,N-diphenylaniline
CID 145208007
1,4-dimethylcyclohexa-1,3-diene;1,2-xylene;1,3-xylene
CID 164863410
N-(4-tert-butylcyclohexa-1,3-dien-1-yl)-N-(4-tert-butylphenyl)-3-methylaniline
CID 142315143
1-N-[4-[4-(N-[4-(4-methyl-N-(4-methylphenyl)anilino)cyclohexa-1,3-dien-1-yl]anilino)phenyl]phenyl]-4-N,4-N-bis(4-methylphenyl)-1-N-phenylbenzene-1,4-diamine
CID 138636998
1-N-[4-(3-methyl-N-(3-methylphenyl)anilino)phenyl]-1-N,4-N,4-N-tris(3-methylphenyl)benzene-1,4-diamine
CID 20734413
3-methyl-N-[4-[3-[4-(N-(3-methylphenyl)anilino)phenyl]-2,5-dihydropyridin-6-yl]cyclohexa-1,3-dien-1-yl]-N-phenylaniline
CID 90898964
3-methyl-N-[4-[4-(3-methyl-N-(3-methylphenyl)anilino)phenyl]phenyl]-N-[4-[4-(N-[4-[4-(3-methyl-N-(3-methylphenyl)anilino)phenyl]phenyl]anilino)phenyl]phenyl]aniline
CID 58711214
3-methyl-N-[4-[4-[N-(3-methylphenyl)-4-[4-[N-(3-methylphenyl)-4-[4-(N-(3-methylphenyl)anilino)phenyl]anilino]phenyl]anilino]phenyl]phenyl]-N-phenylaniline
CID 100923468
2,5-dimethyl-N-(3-methylphenyl)-N-phenylaniline
CID 58932053
2,3,5,6-tetramethyl-1-N,1-N-diphenyl-4-N-[2,3,5,6-tetramethyl-4-(N-(3-methylphenyl)anilino)phenyl]-4-N-[2,3,5,6-tetramethyl-4-(N-phenylanilino)phenyl]benzene-1,4-diamine
CID 20720491

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-(4-methylcyclohexa-1,3-dien-1-yl)-N-phenylaniline?
The IUPAC name of 3-methyl-N-(4-methylcyclohexa-1,3-dien-1-yl)-N-phenylaniline (CID 70917236) is 3-methyl-N-(4-methylcyclohexa-1,3-dien-1-yl)-N-phenylaniline.
What is the SMILES notation for 3-methyl-N-(4-methylcyclohexa-1,3-dien-1-yl)-N-phenylaniline?
The canonical SMILES for 3-methyl-N-(4-methylcyclohexa-1,3-dien-1-yl)-N-phenylaniline is CC1=CC=C(N(c2ccccc2)c2cccc(C)c2)CC1.
What is the InChIKey of 3-methyl-N-(4-methylcyclohexa-1,3-dien-1-yl)-N-phenylaniline?
The InChIKey is KGVVLRATHSPILZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N/c1-16-11-13-19(14-12-16)21(18-8-4-3-5-9-18)20-10-6-7-17(2)15-20/h3-11,13,15H,12,14H2,1-2H3.
What are the key properties of 3-methyl-N-(4-methylcyclohexa-1,3-dien-1-yl)-N-phenylaniline?
3-methyl-N-(4-methylcyclohexa-1,3-dien-1-yl)-N-phenylaniline has a molecular weight of 275.40 g/mol, XLogP of 5.76, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-(4-methylcyclohexa-1,3-dien-1-yl)-N-phenylaniline is sourced from PubChem (CID 70917236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).