1-N,2-N-bis(4-methylphenyl)-4-phenyl-3-prop-2-enoxybenzene-1,2-diamine

C29H28N2O — CID 139705769

IUPAC1-N,2-N-bis(4-methylphenyl)-4-phenyl-3-prop-2-enoxybenzene-1,2-diamine
SMILESC=CCOc1c(-c2ccccc2)ccc(Nc2ccc(C)cc2)c1Nc1ccc(C)cc1
InChIInChI=1S/C29H28N2O/c1-4-20-32-29-26(23-8-6-5-7-9-23)18-19-27(30-24-14-10-21(2)11-15-24)28(29)31-25-16-12-22(3)13-17-25/h4-19,30-31H,1,20H2,2-3H3
InChIKeyOSUBXVLCAYQPCE-UHFFFAOYSA-N
MW420.56 g/mol
LogP8.02
Rot. Bonds8

About 1-N,2-N-bis(4-methylphenyl)-4-phenyl-3-prop-2-enoxybenzene-1,2-diamine

1-N,2-N-bis(4-methylphenyl)-4-phenyl-3-prop-2-enoxybenzene-1,2-diamine (PubChem CID 139705769) has the molecular formula C29H28N2O and a molecular weight of 420.56 g/mol. Its IUPAC name is 1-N,2-N-bis(4-methylphenyl)-4-phenyl-3-prop-2-enoxybenzene-1,2-diamine.

Molecular Properties

Compound Name1-N,2-N-bis(4-methylphenyl)-4-phenyl-3-prop-2-enoxybenzene-1,2-diamine
PubChem CID139705769
Molecular FormulaC29H28N2O
Molecular Weight420.56 g/mol
Exact Mass420.22
IUPAC Name1-N,2-N-bis(4-methylphenyl)-4-phenyl-3-prop-2-enoxybenzene-1,2-diamine
SMILESC=CCOc1c(-c2ccccc2)ccc(Nc2ccc(C)cc2)c1Nc1ccc(C)cc1
InChIInChI=1S/C29H28N2O/c1-4-20-32-29-26(23-8-6-5-7-9-23)18-19-27(30-24-14-10-21(2)11-15-24)28(29)31-25-16-12-22(3)13-17-25/h4-19,30-31H,1,20H2,2-3H3
InChIKeyOSUBXVLCAYQPCE-UHFFFAOYSA-N
XLogP8.02
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.56
LogP ≤ 58.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-N,4-N-bis(4-methylphenyl)-2,3-diphenylbenzene-1,4-diamine
CID 146472249
6-(4-methylphenyl)-4-phenyl-5-prop-2-enoxy-1H-pyridin-2-one
CID 171904871
4-methyl-2-[3-[3-[5-methyl-2-(4-phenylanilino)phenyl]phenyl]phenyl]-N-(4-phenylphenyl)aniline
CID 118675145
1-bromo-3-phenyl-2-prop-2-enoxybenzene
CID 18347636
ethane;4-phenyl-N-(4-phenylnaphthalen-1-yl)naphthalen-1-amine
CID 145272952
2-(4-phenylphenyl)-N-[4-[4-[2-(4-phenylphenyl)anilino]phenyl]phenyl]aniline
CID 69449342
2-[2-(4-naphthalen-1-ylanilino)phenyl]-N-(4-phenylphenyl)aniline
CID 139322198
prop-2-enyl N-[2-(4-methylanilino)phenyl]carbamate
CID 108745022
N,2-diphenyl-4-[3-phenyl-4-[4-(4-phenylphenyl)anilino]phenyl]aniline
CID 121262444
ethane;methanethiol;N-(4-naphthalen-1-ylphenyl)-2,4-diphenylaniline
CID 145442322
2-phenyl-N-[4-[4-(4-phenylanilino)phenyl]phenyl]aniline
CID 118616888
5-methyl-N-(5-methyl-2-phenylphenyl)-2-phenylaniline
CID 18332092

Frequently Asked Questions

What is the IUPAC name of 1-N,2-N-bis(4-methylphenyl)-4-phenyl-3-prop-2-enoxybenzene-1,2-diamine?
The IUPAC name of 1-N,2-N-bis(4-methylphenyl)-4-phenyl-3-prop-2-enoxybenzene-1,2-diamine (CID 139705769) is 1-N,2-N-bis(4-methylphenyl)-4-phenyl-3-prop-2-enoxybenzene-1,2-diamine.
What is the SMILES notation for 1-N,2-N-bis(4-methylphenyl)-4-phenyl-3-prop-2-enoxybenzene-1,2-diamine?
The canonical SMILES for 1-N,2-N-bis(4-methylphenyl)-4-phenyl-3-prop-2-enoxybenzene-1,2-diamine is C=CCOc1c(-c2ccccc2)ccc(Nc2ccc(C)cc2)c1Nc1ccc(C)cc1.
What is the InChIKey of 1-N,2-N-bis(4-methylphenyl)-4-phenyl-3-prop-2-enoxybenzene-1,2-diamine?
The InChIKey is OSUBXVLCAYQPCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N2O/c1-4-20-32-29-26(23-8-6-5-7-9-23)18-19-27(30-24-14-10-21(2)11-15-24)28(29)31-25-16-12-22(3)13-17-25/h4-19,30-31H,1,20H2,2-3H3.
What are the key properties of 1-N,2-N-bis(4-methylphenyl)-4-phenyl-3-prop-2-enoxybenzene-1,2-diamine?
1-N,2-N-bis(4-methylphenyl)-4-phenyl-3-prop-2-enoxybenzene-1,2-diamine has a molecular weight of 420.56 g/mol, XLogP of 8.02, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,2-N-bis(4-methylphenyl)-4-phenyl-3-prop-2-enoxybenzene-1,2-diamine is sourced from PubChem (CID 139705769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).