3-[3-(phenoxymethyl)phenyl]prop-2-yn-1-amine

C16H15NO — CID 54969909

IUPAC3-[3-(phenoxymethyl)phenyl]prop-2-yn-1-amine
SMILESNCC#Cc1cccc(COc2ccccc2)c1
InChIInChI=1S/C16H15NO/c17-11-5-8-14-6-4-7-15(12-14)13-18-16-9-2-1-3-10-16/h1-4,6-7,9-10,12H,11,13,17H2
InChIKeyMZMICFHZFZAHQR-UHFFFAOYSA-N
MW237.30 g/mol
LogP2.58
Rot. Bonds3

About 3-[3-(phenoxymethyl)phenyl]prop-2-yn-1-amine

3-[3-(phenoxymethyl)phenyl]prop-2-yn-1-amine (PubChem CID 54969909) has the molecular formula C16H15NO and a molecular weight of 237.30 g/mol. Its IUPAC name is 3-[3-(phenoxymethyl)phenyl]prop-2-yn-1-amine.

Molecular Properties

Compound Name3-[3-(phenoxymethyl)phenyl]prop-2-yn-1-amine
PubChem CID54969909
Molecular FormulaC16H15NO
Molecular Weight237.30 g/mol
Exact Mass237.12
IUPAC Name3-[3-(phenoxymethyl)phenyl]prop-2-yn-1-amine
SMILESNCC#Cc1cccc(COc2ccccc2)c1
InChIInChI=1S/C16H15NO/c17-11-5-8-14-6-4-7-15(12-14)13-18-16-9-2-1-3-10-16/h1-4,6-7,9-10,12H,11,13,17H2
InChIKeyMZMICFHZFZAHQR-UHFFFAOYSA-N
XLogP2.58
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[3-[(3-fluorophenyl)methoxy]phenyl]prop-2-yn-1-amine
CID 55025222
3-[3-(4-phenylbutoxy)phenyl]prop-2-yn-1-amine
CID 114334348
3-[4-[(3-chlorophenyl)methoxy]phenyl]prop-2-yn-1-amine
CID 60800997
3-[3-[(2,3-difluorophenoxy)methyl]phenyl]prop-2-yn-1-amine
CID 63037141
3-[3-[(2,6-dichlorophenyl)methoxy]phenyl]prop-2-yn-1-amine
CID 60801178
3-[3-[(2-fluorophenyl)methoxymethyl]phenyl]prop-2-yn-1-amine
CID 63934930
3-[3-(2-methylbutan-2-yloxymethyl)phenyl]prop-2-yn-1-amine
CID 54970013
3-[3-[(3-ethylphenoxy)methyl]-5-fluorophenyl]prop-2-yn-1-amine
CID 79697897
[3-[[3-(3-aminoprop-1-ynyl)-5-fluorophenyl]methoxy]phenyl]methanol
CID 79698141
3-(3-methoxyphenyl)prop-2-yn-1-amine;hydrochloride
CID 75365696
3-[3-fluoro-5-[(3-methylphenoxy)methyl]phenyl]prop-2-yn-1-amine
CID 79706453
3-[3-fluoro-5-[(3-methoxyphenoxy)methyl]phenyl]prop-2-yn-1-amine
CID 79697880

Frequently Asked Questions

What is the IUPAC name of 3-[3-(phenoxymethyl)phenyl]prop-2-yn-1-amine?
The IUPAC name of 3-[3-(phenoxymethyl)phenyl]prop-2-yn-1-amine (CID 54969909) is 3-[3-(phenoxymethyl)phenyl]prop-2-yn-1-amine.
What is the SMILES notation for 3-[3-(phenoxymethyl)phenyl]prop-2-yn-1-amine?
The canonical SMILES for 3-[3-(phenoxymethyl)phenyl]prop-2-yn-1-amine is NCC#Cc1cccc(COc2ccccc2)c1.
What is the InChIKey of 3-[3-(phenoxymethyl)phenyl]prop-2-yn-1-amine?
The InChIKey is MZMICFHZFZAHQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO/c17-11-5-8-14-6-4-7-15(12-14)13-18-16-9-2-1-3-10-16/h1-4,6-7,9-10,12H,11,13,17H2.
What are the key properties of 3-[3-(phenoxymethyl)phenyl]prop-2-yn-1-amine?
3-[3-(phenoxymethyl)phenyl]prop-2-yn-1-amine has a molecular weight of 237.30 g/mol, XLogP of 2.58, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(phenoxymethyl)phenyl]prop-2-yn-1-amine is sourced from PubChem (CID 54969909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).