4-[2-[4-hydroxy-3-[(N-methylanilino)methyl]phenyl]propan-2-yl]-2-[(N-methylanilino)methyl]phenol

C31H34N2O2 — CID 102263993

IUPAC4-[2-[4-hydroxy-3-[(N-methylanilino)methyl]phenyl]propan-2-yl]-2-[(N-methylanilino)methyl]phenol
SMILESCN(Cc1cc(C(C)(C)c2ccc(O)c(CN(C)c3ccccc3)c2)ccc1O)c1ccccc1
InChIInChI=1S/C31H34N2O2/c1-31(2,25-15-17-29(34)23(19-25)21-32(3)27-11-7-5-8-12-27)26-16-18-30(35)24(20-26)22-33(4)28-13-9-6-10-14-28/h5-20,34-35H,21-22H2,1-4H3
InChIKeyQVZTZMXPTQJLBQ-UHFFFAOYSA-N
MW466.63 g/mol
LogP6.70
Rot. Bonds8

About 4-[2-[4-hydroxy-3-[(N-methylanilino)methyl]phenyl]propan-2-yl]-2-[(N-methylanilino)methyl]phenol

4-[2-[4-hydroxy-3-[(N-methylanilino)methyl]phenyl]propan-2-yl]-2-[(N-methylanilino)methyl]phenol (PubChem CID 102263993) has the molecular formula C31H34N2O2 and a molecular weight of 466.63 g/mol. Its IUPAC name is 4-[2-[4-hydroxy-3-[(N-methylanilino)methyl]phenyl]propan-2-yl]-2-[(N-methylanilino)methyl]phenol.

Molecular Properties

Compound Name4-[2-[4-hydroxy-3-[(N-methylanilino)methyl]phenyl]propan-2-yl]-2-[(N-methylanilino)methyl]phenol
PubChem CID102263993
Molecular FormulaC31H34N2O2
Molecular Weight466.63 g/mol
Exact Mass466.26
IUPAC Name4-[2-[4-hydroxy-3-[(N-methylanilino)methyl]phenyl]propan-2-yl]-2-[(N-methylanilino)methyl]phenol
SMILESCN(Cc1cc(C(C)(C)c2ccc(O)c(CN(C)c3ccccc3)c2)ccc1O)c1ccccc1
InChIInChI=1S/C31H34N2O2/c1-31(2,25-15-17-29(34)23(19-25)21-32(3)27-11-7-5-8-12-27)26-16-18-30(35)24(20-26)22-33(4)28-13-9-6-10-14-28/h5-20,34-35H,21-22H2,1-4H3
InChIKeyQVZTZMXPTQJLBQ-UHFFFAOYSA-N
XLogP6.70
TPSA46.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.63
LogP ≤ 56.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(aminomethyl)-4-(2-phenylpropan-2-yl)phenol
CID 12652121
2-chloro-4-[(N-methylanilino)methyl]phenol
CID 82974348
2-[2-[(3-hydroxy-N-methylanilino)methyl]phenyl]acetic acid
CID 107736699
4-methoxy-2-[(4-methoxy-N-methylanilino)methyl]phenol
CID 82978580
4-bromo-2-[(N,4-dimethylanilino)methyl]phenol
CID 82979138
4-methoxy-3-[(N-methylanilino)methyl]benzoic acid
CID 62016912
2-[(4-ethyl-N-methylanilino)methyl]-4-methylphenol
CID 82978731
2-[2-hydroxy-5-(2-phenylpropan-2-yl)phenyl]sulfonyl-4-(2-phenylpropan-2-yl)phenol
CID 14848714
4-methyl-3-[(N-methylanilino)methyl]aniline
CID 82128220
4-[2-[3-[2-(4-hydroxy-3-phenylphenyl)propan-2-yl]phenyl]propan-2-yl]-2-phenylphenol
CID 169187760
1-(2-hydroxyphenyl)-3-(N-methylanilino)propan-2-one
CID 159401100
2-prop-2-enyl-4-[2-(3-prop-2-enylphenyl)propan-2-yl]phenol
CID 139341266

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-hydroxy-3-[(N-methylanilino)methyl]phenyl]propan-2-yl]-2-[(N-methylanilino)methyl]phenol?
The IUPAC name of 4-[2-[4-hydroxy-3-[(N-methylanilino)methyl]phenyl]propan-2-yl]-2-[(N-methylanilino)methyl]phenol (CID 102263993) is 4-[2-[4-hydroxy-3-[(N-methylanilino)methyl]phenyl]propan-2-yl]-2-[(N-methylanilino)methyl]phenol.
What is the SMILES notation for 4-[2-[4-hydroxy-3-[(N-methylanilino)methyl]phenyl]propan-2-yl]-2-[(N-methylanilino)methyl]phenol?
The canonical SMILES for 4-[2-[4-hydroxy-3-[(N-methylanilino)methyl]phenyl]propan-2-yl]-2-[(N-methylanilino)methyl]phenol is CN(Cc1cc(C(C)(C)c2ccc(O)c(CN(C)c3ccccc3)c2)ccc1O)c1ccccc1.
What is the InChIKey of 4-[2-[4-hydroxy-3-[(N-methylanilino)methyl]phenyl]propan-2-yl]-2-[(N-methylanilino)methyl]phenol?
The InChIKey is QVZTZMXPTQJLBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N2O2/c1-31(2,25-15-17-29(34)23(19-25)21-32(3)27-11-7-5-8-12-27)26-16-18-30(35)24(20-26)22-33(4)28-13-9-6-10-14-28/h5-20,34-35H,21-22H2,1-4H3.
What are the key properties of 4-[2-[4-hydroxy-3-[(N-methylanilino)methyl]phenyl]propan-2-yl]-2-[(N-methylanilino)methyl]phenol?
4-[2-[4-hydroxy-3-[(N-methylanilino)methyl]phenyl]propan-2-yl]-2-[(N-methylanilino)methyl]phenol has a molecular weight of 466.63 g/mol, XLogP of 6.70, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-hydroxy-3-[(N-methylanilino)methyl]phenyl]propan-2-yl]-2-[(N-methylanilino)methyl]phenol is sourced from PubChem (CID 102263993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).