2-[(1-Phenylpropan-2-ylamino)methyl]phenol

C16H19NO — CID 4531149

IUPAC2-[(1-phenylpropan-2-ylamino)methyl]phenol
SMILESCC(CC1=CC=CC=C1)NCC2=CC=CC=C2O
InChIInChI=1S/C16H19NO/c1-13(11-14-7-3-2-4-8-14)17-12-15-9-5-6-10-16(15)18/h2-10,13,17-18H,11-12H2,1H3
InChIKeyPDTBVIHJAGCJPH-UHFFFAOYSA-N
MW241.33 g/mol
LogP3.90
Rot. Bonds5

About 2-[(1-Phenylpropan-2-ylamino)methyl]phenol

2-[(1-Phenylpropan-2-ylamino)methyl]phenol (PubChem CID 4531149) has the molecular formula C16H19NO and a molecular weight of 241.33 g/mol. Its IUPAC name is 2-[(1-phenylpropan-2-ylamino)methyl]phenol.

Molecular Properties

Compound Name2-[(1-Phenylpropan-2-ylamino)methyl]phenol
PubChem CID4531149
Molecular FormulaC16H19NO
Molecular Weight241.33 g/mol
Exact Mass241.15
IUPAC Name2-[(1-phenylpropan-2-ylamino)methyl]phenol
SMILESCC(CC1=CC=CC=C1)NCC2=CC=CC=C2O
InChIInChI=1S/C16H19NO/c1-13(11-14-7-3-2-4-8-14)17-12-15-9-5-6-10-16(15)18/h2-10,13,17-18H,11-12H2,1H3
InChIKeyPDTBVIHJAGCJPH-UHFFFAOYSA-N
XLogP3.90
TPSA32.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity225

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.33
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(1-Phenylpropan-2-ylamino)methyl]phenol?
The IUPAC name of 2-[(1-Phenylpropan-2-ylamino)methyl]phenol (CID 4531149) is 2-[(1-phenylpropan-2-ylamino)methyl]phenol.
What is the SMILES notation for 2-[(1-Phenylpropan-2-ylamino)methyl]phenol?
The canonical SMILES for 2-[(1-Phenylpropan-2-ylamino)methyl]phenol is CC(CC1=CC=CC=C1)NCC2=CC=CC=C2O.
What is the InChIKey of 2-[(1-Phenylpropan-2-ylamino)methyl]phenol?
The InChIKey is PDTBVIHJAGCJPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO/c1-13(11-14-7-3-2-4-8-14)17-12-15-9-5-6-10-16(15)18/h2-10,13,17-18H,11-12H2,1H3.
What are the key properties of 2-[(1-Phenylpropan-2-ylamino)methyl]phenol?
2-[(1-Phenylpropan-2-ylamino)methyl]phenol has a molecular weight of 241.33 g/mol, XLogP of 3.90, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-Phenylpropan-2-ylamino)methyl]phenol is sourced from PubChem (CID 4531149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).