2-[1-[4-[(4-amino-3-methyl-5-propan-2-ylphenyl)methyl]-2-methyl-6-propan-2-ylanilino]ethyl]phenol

C29H38N2O — CID 59364866

IUPAC2-[1-[4-[(4-amino-3-methyl-5-propan-2-ylphenyl)methyl]-2-methyl-6-propan-2-ylanilino]ethyl]phenol
SMILESCc1cc(Cc2cc(C)c(NC(C)c3ccccc3O)c(C(C)C)c2)cc(C(C)C)c1N
InChIInChI=1S/C29H38N2O/c1-17(2)25-15-22(12-19(5)28(25)30)14-23-13-20(6)29(26(16-23)18(3)4)31-21(7)24-10-8-9-11-27(24)32/h8-13,15-18,21,31-32H,14,30H2,1-7H3
InChIKeyBPZGWIWVGVGCRG-UHFFFAOYSA-N
MW430.64 g/mol
LogP7.60
Rot. Bonds7

About 2-[1-[4-[(4-amino-3-methyl-5-propan-2-ylphenyl)methyl]-2-methyl-6-propan-2-ylanilino]ethyl]phenol

2-[1-[4-[(4-amino-3-methyl-5-propan-2-ylphenyl)methyl]-2-methyl-6-propan-2-ylanilino]ethyl]phenol (PubChem CID 59364866) has the molecular formula C29H38N2O and a molecular weight of 430.64 g/mol. Its IUPAC name is 2-[1-[4-[(4-amino-3-methyl-5-propan-2-ylphenyl)methyl]-2-methyl-6-propan-2-ylanilino]ethyl]phenol.

Molecular Properties

Compound Name2-[1-[4-[(4-amino-3-methyl-5-propan-2-ylphenyl)methyl]-2-methyl-6-propan-2-ylanilino]ethyl]phenol
PubChem CID59364866
Molecular FormulaC29H38N2O
Molecular Weight430.64 g/mol
Exact Mass430.30
IUPAC Name2-[1-[4-[(4-amino-3-methyl-5-propan-2-ylphenyl)methyl]-2-methyl-6-propan-2-ylanilino]ethyl]phenol
SMILESCc1cc(Cc2cc(C)c(NC(C)c3ccccc3O)c(C(C)C)c2)cc(C(C)C)c1N
InChIInChI=1S/C29H38N2O/c1-17(2)25-15-22(12-19(5)28(25)30)14-23-13-20(6)29(26(16-23)18(3)4)31-21(7)24-10-8-9-11-27(24)32/h8-13,15-18,21,31-32H,14,30H2,1-7H3
InChIKeyBPZGWIWVGVGCRG-UHFFFAOYSA-N
XLogP7.60
TPSA58.28 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.64
LogP ≤ 57.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_F(14)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[4-[(4-amino-3-methyl-5-propan-2-ylphenyl)methyl]-2-methyl-6-propan-2-ylanilino]ethyl]phenol?
The IUPAC name of 2-[1-[4-[(4-amino-3-methyl-5-propan-2-ylphenyl)methyl]-2-methyl-6-propan-2-ylanilino]ethyl]phenol (CID 59364866) is 2-[1-[4-[(4-amino-3-methyl-5-propan-2-ylphenyl)methyl]-2-methyl-6-propan-2-ylanilino]ethyl]phenol.
What is the SMILES notation for 2-[1-[4-[(4-amino-3-methyl-5-propan-2-ylphenyl)methyl]-2-methyl-6-propan-2-ylanilino]ethyl]phenol?
The canonical SMILES for 2-[1-[4-[(4-amino-3-methyl-5-propan-2-ylphenyl)methyl]-2-methyl-6-propan-2-ylanilino]ethyl]phenol is Cc1cc(Cc2cc(C)c(NC(C)c3ccccc3O)c(C(C)C)c2)cc(C(C)C)c1N.
What is the InChIKey of 2-[1-[4-[(4-amino-3-methyl-5-propan-2-ylphenyl)methyl]-2-methyl-6-propan-2-ylanilino]ethyl]phenol?
The InChIKey is BPZGWIWVGVGCRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38N2O/c1-17(2)25-15-22(12-19(5)28(25)30)14-23-13-20(6)29(26(16-23)18(3)4)31-21(7)24-10-8-9-11-27(24)32/h8-13,15-18,21,31-32H,14,30H2,1-7H3.
What are the key properties of 2-[1-[4-[(4-amino-3-methyl-5-propan-2-ylphenyl)methyl]-2-methyl-6-propan-2-ylanilino]ethyl]phenol?
2-[1-[4-[(4-amino-3-methyl-5-propan-2-ylphenyl)methyl]-2-methyl-6-propan-2-ylanilino]ethyl]phenol has a molecular weight of 430.64 g/mol, XLogP of 7.60, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[4-[(4-amino-3-methyl-5-propan-2-ylphenyl)methyl]-2-methyl-6-propan-2-ylanilino]ethyl]phenol is sourced from PubChem (CID 59364866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).