4-methyl-2-[(3-phenoxypropylamino)methyl]phenol

C17H21NO2 — CID 63325396

IUPAC4-methyl-2-[(3-phenoxypropylamino)methyl]phenol
SMILESCc1ccc(O)c(CNCCCOc2ccccc2)c1
InChIInChI=1S/C17H21NO2/c1-14-8-9-17(19)15(12-14)13-18-10-5-11-20-16-6-3-2-4-7-16/h2-4,6-9,12,18-19H,5,10-11,13H2,1H3
InChIKeyIPTCIDVARHAMOM-UHFFFAOYSA-N
MW271.36 g/mol
LogP3.26
Rot. Bonds7

About 4-methyl-2-[(3-phenoxypropylamino)methyl]phenol

4-methyl-2-[(3-phenoxypropylamino)methyl]phenol (PubChem CID 63325396) has the molecular formula C17H21NO2 and a molecular weight of 271.36 g/mol. Its IUPAC name is 4-methyl-2-[(3-phenoxypropylamino)methyl]phenol.

Molecular Properties

Compound Name4-methyl-2-[(3-phenoxypropylamino)methyl]phenol
PubChem CID63325396
Molecular FormulaC17H21NO2
Molecular Weight271.36 g/mol
Exact Mass271.16
IUPAC Name4-methyl-2-[(3-phenoxypropylamino)methyl]phenol
SMILESCc1ccc(O)c(CNCCCOc2ccccc2)c1
InChIInChI=1S/C17H21NO2/c1-14-8-9-17(19)15(12-14)13-18-10-5-11-20-16-6-3-2-4-7-16/h2-4,6-9,12,18-19H,5,10-11,13H2,1H3
InChIKeyIPTCIDVARHAMOM-UHFFFAOYSA-N
XLogP3.26
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-methoxy-2-[(3-phenoxypropylamino)methyl]phenol
CID 62379116
2-[[3-(dimethylamino)propylamino]methyl]-4-methylphenol
CID 21057500
4-methyl-2-[[2-(2-methylphenyl)ethylamino]methyl]phenol
CID 78959999
2-[[(2-chlorophenyl)methylamino]methyl]-4-methylphenol
CID 63323116
N-[(5-methyl-2-pyridinyl)methyl]-3-phenoxypropan-1-amine
CID 80708453
5-[(2-hydroxy-5-methylphenyl)methylamino]pentanenitrile
CID 115625650
5-methyl-4-[(3-phenoxypropylamino)methyl]furan-2-carboxylic acid
CID 103250021
3-phenoxy-N-[(2,4,5-trifluorophenyl)methyl]propan-1-amine
CID 103792435
2-chloro-6-[(3-phenoxypropylamino)methyl]phenol
CID 115904573
2-[[(3-ethoxyphenyl)methylamino]methyl]-4-methylphenol
CID 63324515
N-[(2-methoxyphenyl)methyl]-3-(3-methylphenoxy)propan-1-amine
CID 82097699
N-benzyl-3-phenoxypropan-1-amine
CID 13291924

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[(3-phenoxypropylamino)methyl]phenol?
The IUPAC name of 4-methyl-2-[(3-phenoxypropylamino)methyl]phenol (CID 63325396) is 4-methyl-2-[(3-phenoxypropylamino)methyl]phenol.
What is the SMILES notation for 4-methyl-2-[(3-phenoxypropylamino)methyl]phenol?
The canonical SMILES for 4-methyl-2-[(3-phenoxypropylamino)methyl]phenol is Cc1ccc(O)c(CNCCCOc2ccccc2)c1.
What is the InChIKey of 4-methyl-2-[(3-phenoxypropylamino)methyl]phenol?
The InChIKey is IPTCIDVARHAMOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO2/c1-14-8-9-17(19)15(12-14)13-18-10-5-11-20-16-6-3-2-4-7-16/h2-4,6-9,12,18-19H,5,10-11,13H2,1H3.
What are the key properties of 4-methyl-2-[(3-phenoxypropylamino)methyl]phenol?
4-methyl-2-[(3-phenoxypropylamino)methyl]phenol has a molecular weight of 271.36 g/mol, XLogP of 3.26, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[(3-phenoxypropylamino)methyl]phenol is sourced from PubChem (CID 63325396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).