2-amino-4,6-bis(2-phenylpropan-2-yl)phenol;cyclohexa-2,6-diene-1,2-diamine

C30H37N3O — CID 145365952

IUPAC2-amino-4,6-bis(2-phenylpropan-2-yl)phenol;cyclohexa-2,6-diene-1,2-diamine
SMILESCC(C)(c1ccccc1)c1cc(N)c(O)c(C(C)(C)c2ccccc2)c1.NC1=CCCC=C1N
InChIInChI=1S/C24H27NO.C6H10N2/c1-23(2,17-11-7-5-8-12-17)19-15-20(22(26)21(25)16-19)24(3,4)18-13-9-6-10-14-18;7-5-3-1-2-4-6(5)8/h5-16,26H,25H2,1-4H3;3-4H,1-2,7-8H2
InChIKeyQAOXYLYGWPQKMA-UHFFFAOYSA-N
MW455.65 g/mol
LogP6.09
Rot. Bonds4

About 2-amino-4,6-bis(2-phenylpropan-2-yl)phenol;cyclohexa-2,6-diene-1,2-diamine

2-amino-4,6-bis(2-phenylpropan-2-yl)phenol;cyclohexa-2,6-diene-1,2-diamine (PubChem CID 145365952) has the molecular formula C30H37N3O and a molecular weight of 455.65 g/mol. Its IUPAC name is 2-amino-4,6-bis(2-phenylpropan-2-yl)phenol;cyclohexa-2,6-diene-1,2-diamine.

Molecular Properties

Compound Name2-amino-4,6-bis(2-phenylpropan-2-yl)phenol;cyclohexa-2,6-diene-1,2-diamine
PubChem CID145365952
Molecular FormulaC30H37N3O
Molecular Weight455.65 g/mol
Exact Mass455.29
IUPAC Name2-amino-4,6-bis(2-phenylpropan-2-yl)phenol;cyclohexa-2,6-diene-1,2-diamine
SMILESCC(C)(c1ccccc1)c1cc(N)c(O)c(C(C)(C)c2ccccc2)c1.NC1=CCCC=C1N
InChIInChI=1S/C24H27NO.C6H10N2/c1-23(2,17-11-7-5-8-12-17)19-15-20(22(26)21(25)16-19)24(3,4)18-13-9-6-10-14-18;7-5-3-1-2-4-6(5)8/h5-16,26H,25H2,1-4H3;3-4H,1-2,7-8H2
InChIKeyQAOXYLYGWPQKMA-UHFFFAOYSA-N
XLogP6.09
TPSA98.29 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.65
LogP ≤ 56.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-amino-4,6-bis(2-phenylpropan-2-yl)phenol;cyclohexa-2,6-diene-1,2-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-amino-4,6-bis(2-phenylpropan-2-yl)phenol;cyclohexa-2,6-diene-1,2-diamine?
The IUPAC name of 2-amino-4,6-bis(2-phenylpropan-2-yl)phenol;cyclohexa-2,6-diene-1,2-diamine (CID 145365952) is 2-amino-4,6-bis(2-phenylpropan-2-yl)phenol;cyclohexa-2,6-diene-1,2-diamine.
What is the SMILES notation for 2-amino-4,6-bis(2-phenylpropan-2-yl)phenol;cyclohexa-2,6-diene-1,2-diamine?
The canonical SMILES for 2-amino-4,6-bis(2-phenylpropan-2-yl)phenol;cyclohexa-2,6-diene-1,2-diamine is CC(C)(c1ccccc1)c1cc(N)c(O)c(C(C)(C)c2ccccc2)c1.NC1=CCCC=C1N.
What is the InChIKey of 2-amino-4,6-bis(2-phenylpropan-2-yl)phenol;cyclohexa-2,6-diene-1,2-diamine?
The InChIKey is QAOXYLYGWPQKMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27NO.C6H10N2/c1-23(2,17-11-7-5-8-12-17)19-15-20(22(26)21(25)16-19)24(3,4)18-13-9-6-10-14-18;7-5-3-1-2-4-6(5)8/h5-16,26H,25H2,1-4H3;3-4H,1-2,7-8H2.
What are the key properties of 2-amino-4,6-bis(2-phenylpropan-2-yl)phenol;cyclohexa-2,6-diene-1,2-diamine?
2-amino-4,6-bis(2-phenylpropan-2-yl)phenol;cyclohexa-2,6-diene-1,2-diamine has a molecular weight of 455.65 g/mol, XLogP of 6.09, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4,6-bis(2-phenylpropan-2-yl)phenol;cyclohexa-2,6-diene-1,2-diamine is sourced from PubChem (CID 145365952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).