4-[[(2-prop-2-ynoxyphenyl)methylamino]methyl]phenol

C17H17NO2 — CID 115603324

IUPAC4-[[(2-prop-2-ynoxyphenyl)methylamino]methyl]phenol
SMILESC#CCOc1ccccc1CNCc1ccc(O)cc1
InChIInChI=1S/C17H17NO2/c1-2-11-20-17-6-4-3-5-15(17)13-18-12-14-7-9-16(19)10-8-14/h1,3-10,18-19H,11-13H2
InChIKeyMHCCTPNZFVUJEG-UHFFFAOYSA-N
MW267.33 g/mol
LogP2.69
Rot. Bonds6

About 4-[[(2-prop-2-ynoxyphenyl)methylamino]methyl]phenol

4-[[(2-prop-2-ynoxyphenyl)methylamino]methyl]phenol (PubChem CID 115603324) has the molecular formula C17H17NO2 and a molecular weight of 267.33 g/mol. Its IUPAC name is 4-[[(2-prop-2-ynoxyphenyl)methylamino]methyl]phenol.

Molecular Properties

Compound Name4-[[(2-prop-2-ynoxyphenyl)methylamino]methyl]phenol
PubChem CID115603324
Molecular FormulaC17H17NO2
Molecular Weight267.33 g/mol
Exact Mass267.13
IUPAC Name4-[[(2-prop-2-ynoxyphenyl)methylamino]methyl]phenol
SMILESC#CCOc1ccccc1CNCc1ccc(O)cc1
InChIInChI=1S/C17H17NO2/c1-2-11-20-17-6-4-3-5-15(17)13-18-12-14-7-9-16(19)10-8-14/h1,3-10,18-19H,11-13H2
InChIKeyMHCCTPNZFVUJEG-UHFFFAOYSA-N
XLogP2.69
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

piperidin-1-yl-[4-[[(2-prop-2-ynoxyphenyl)methylamino]methyl]phenyl]methanone
CID 119164180
1-(3-methylphenyl)-N-[(2-prop-2-ynoxyphenyl)methyl]methanamine
CID 28664190
1-(3-chloro-4-fluorophenyl)-N-[(2-prop-2-ynoxyphenyl)methyl]methanamine
CID 62539411
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(2-prop-2-ynoxyphenyl)methyl]methanamine
CID 32556155
2-[(2-prop-2-ynoxyphenyl)methylamino]acetamide
CID 28607461
1-(6-propoxy-3-pyridinyl)-N-[(2-prop-2-ynoxyphenyl)methyl]methanamine
CID 119125622
3-methyl-N-[(2-prop-2-ynoxyphenyl)methyl]but-2-en-1-amine
CID 103527938
3-[[(2-prop-2-ynoxyphenyl)methylamino]methyl]cyclobutan-1-ol
CID 66004348
2-methyl-3-[(2-prop-2-ynoxyphenyl)methylamino]propanenitrile
CID 62646548
2-ethyl-N-[(2-prop-2-ynoxyphenyl)methyl]butan-1-amine
CID 115616903
2-methyl-2-[(2-prop-2-ynoxyphenyl)methylamino]propan-1-ol
CID 28725565
N-(1,2-oxazol-5-ylmethyl)-1-(2-prop-2-ynoxyphenyl)methanamine
CID 106415025

Frequently Asked Questions

What is the IUPAC name of 4-[[(2-prop-2-ynoxyphenyl)methylamino]methyl]phenol?
The IUPAC name of 4-[[(2-prop-2-ynoxyphenyl)methylamino]methyl]phenol (CID 115603324) is 4-[[(2-prop-2-ynoxyphenyl)methylamino]methyl]phenol.
What is the SMILES notation for 4-[[(2-prop-2-ynoxyphenyl)methylamino]methyl]phenol?
The canonical SMILES for 4-[[(2-prop-2-ynoxyphenyl)methylamino]methyl]phenol is C#CCOc1ccccc1CNCc1ccc(O)cc1.
What is the InChIKey of 4-[[(2-prop-2-ynoxyphenyl)methylamino]methyl]phenol?
The InChIKey is MHCCTPNZFVUJEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO2/c1-2-11-20-17-6-4-3-5-15(17)13-18-12-14-7-9-16(19)10-8-14/h1,3-10,18-19H,11-13H2.
What are the key properties of 4-[[(2-prop-2-ynoxyphenyl)methylamino]methyl]phenol?
4-[[(2-prop-2-ynoxyphenyl)methylamino]methyl]phenol has a molecular weight of 267.33 g/mol, XLogP of 2.69, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2-prop-2-ynoxyphenyl)methylamino]methyl]phenol is sourced from PubChem (CID 115603324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).