2-[[(2-hydroxy-3-phenylpropyl)amino]methyl]-5-methoxyphenol

C17H21NO3 — CID 111104741

IUPAC2-[[(2-hydroxy-3-phenylpropyl)amino]methyl]-5-methoxyphenol
SMILESCOc1ccc(CNCC(O)Cc2ccccc2)c(O)c1
InChIInChI=1S/C17H21NO3/c1-21-16-8-7-14(17(20)10-16)11-18-12-15(19)9-13-5-3-2-4-6-13/h2-8,10,15,18-20H,9,11-12H2,1H3
InChIKeyRXVZXQNFQJZMJM-UHFFFAOYSA-N
MW287.36 g/mol
LogP2.09
Rot. Bonds7

About 2-[[(2-hydroxy-3-phenylpropyl)amino]methyl]-5-methoxyphenol

2-[[(2-hydroxy-3-phenylpropyl)amino]methyl]-5-methoxyphenol (PubChem CID 111104741) has the molecular formula C17H21NO3 and a molecular weight of 287.36 g/mol. Its IUPAC name is 2-[[(2-hydroxy-3-phenylpropyl)amino]methyl]-5-methoxyphenol.

Molecular Properties

Compound Name2-[[(2-hydroxy-3-phenylpropyl)amino]methyl]-5-methoxyphenol
PubChem CID111104741
Molecular FormulaC17H21NO3
Molecular Weight287.36 g/mol
Exact Mass287.15
IUPAC Name2-[[(2-hydroxy-3-phenylpropyl)amino]methyl]-5-methoxyphenol
SMILESCOc1ccc(CNCC(O)Cc2ccccc2)c(O)c1
InChIInChI=1S/C17H21NO3/c1-21-16-8-7-14(17(20)10-16)11-18-12-15(19)9-13-5-3-2-4-6-13/h2-8,10,15,18-20H,9,11-12H2,1H3
InChIKeyRXVZXQNFQJZMJM-UHFFFAOYSA-N
XLogP2.09
TPSA61.72 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 52.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(ethylaminomethyl)-5-methoxyphenol
CID 39257600
5-[[(2-hydroxy-3-phenylpropyl)amino]methyl]-2-methoxyphenol
CID 111104775
2-[[(2-cyclopropyl-2-hydroxyethyl)amino]methyl]-5-methoxyphenol
CID 63298601
2-hydroxy-3-[(2-hydroxy-4-methoxyphenyl)methylamino]propanamide
CID 106171414
(2S)-3-amino-1-[(2,4-dimethoxyphenyl)methylamino]-4-phenylbutan-2-ol
CID 142662303
2-[(2-ethoxypropylamino)methyl]-5-methoxyphenol
CID 115655741
5-methoxy-2-[[(2-methylphenyl)methylamino]methyl]phenol
CID 61262143
N-(2-hydroxy-3-phenylpropyl)-2-(3-methoxyphenyl)acetamide
CID 90534339
[(2S,3R)-4-[(2,4-dimethoxyphenyl)methylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid
CID 70143955
2-[[(2-chlorophenyl)methylamino]methyl]-5-methoxyphenol
CID 61268747
2-[(4-hydroxypentylamino)methyl]-5-methoxyphenol
CID 107267668
2-[(2-aminoethylamino)methyl]-5-methoxyphenol
CID 61261958

Frequently Asked Questions

What is the IUPAC name of 2-[[(2-hydroxy-3-phenylpropyl)amino]methyl]-5-methoxyphenol?
The IUPAC name of 2-[[(2-hydroxy-3-phenylpropyl)amino]methyl]-5-methoxyphenol (CID 111104741) is 2-[[(2-hydroxy-3-phenylpropyl)amino]methyl]-5-methoxyphenol.
What is the SMILES notation for 2-[[(2-hydroxy-3-phenylpropyl)amino]methyl]-5-methoxyphenol?
The canonical SMILES for 2-[[(2-hydroxy-3-phenylpropyl)amino]methyl]-5-methoxyphenol is COc1ccc(CNCC(O)Cc2ccccc2)c(O)c1.
What is the InChIKey of 2-[[(2-hydroxy-3-phenylpropyl)amino]methyl]-5-methoxyphenol?
The InChIKey is RXVZXQNFQJZMJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO3/c1-21-16-8-7-14(17(20)10-16)11-18-12-15(19)9-13-5-3-2-4-6-13/h2-8,10,15,18-20H,9,11-12H2,1H3.
What are the key properties of 2-[[(2-hydroxy-3-phenylpropyl)amino]methyl]-5-methoxyphenol?
2-[[(2-hydroxy-3-phenylpropyl)amino]methyl]-5-methoxyphenol has a molecular weight of 287.36 g/mol, XLogP of 2.09, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2-hydroxy-3-phenylpropyl)amino]methyl]-5-methoxyphenol is sourced from PubChem (CID 111104741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).