N-[[3-(methoxymethyl)phenyl]methyl]-3-phenylprop-2-yn-1-amine

C18H19NO — CID 62339178

IUPACN-[[3-(methoxymethyl)phenyl]methyl]-3-phenylprop-2-yn-1-amine
SMILESCOCc1cccc(CNCC#Cc2ccccc2)c1
InChIInChI=1S/C18H19NO/c1-20-15-18-10-5-9-17(13-18)14-19-12-6-11-16-7-3-2-4-8-16/h2-5,7-10,13,19H,12,14-15H2,1H3
InChIKeyHXWAFPTUGNCSSA-UHFFFAOYSA-N
MW265.36 g/mol
LogP2.97
Rot. Bonds5

About N-[[3-(methoxymethyl)phenyl]methyl]-3-phenylprop-2-yn-1-amine

N-[[3-(methoxymethyl)phenyl]methyl]-3-phenylprop-2-yn-1-amine (PubChem CID 62339178) has the molecular formula C18H19NO and a molecular weight of 265.36 g/mol. Its IUPAC name is N-[[3-(methoxymethyl)phenyl]methyl]-3-phenylprop-2-yn-1-amine.

Molecular Properties

Compound NameN-[[3-(methoxymethyl)phenyl]methyl]-3-phenylprop-2-yn-1-amine
PubChem CID62339178
Molecular FormulaC18H19NO
Molecular Weight265.36 g/mol
Exact Mass265.15
IUPAC NameN-[[3-(methoxymethyl)phenyl]methyl]-3-phenylprop-2-yn-1-amine
SMILESCOCc1cccc(CNCC#Cc2ccccc2)c1
InChIInChI=1S/C18H19NO/c1-20-15-18-10-5-9-17(13-18)14-19-12-6-11-16-7-3-2-4-8-16/h2-5,7-10,13,19H,12,14-15H2,1H3
InChIKeyHXWAFPTUGNCSSA-UHFFFAOYSA-N
XLogP2.97
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.36
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[3-(methoxymethyl)phenyl]methyl]-3-phenylprop-2-yn-1-amine?
The IUPAC name of N-[[3-(methoxymethyl)phenyl]methyl]-3-phenylprop-2-yn-1-amine (CID 62339178) is N-[[3-(methoxymethyl)phenyl]methyl]-3-phenylprop-2-yn-1-amine.
What is the SMILES notation for N-[[3-(methoxymethyl)phenyl]methyl]-3-phenylprop-2-yn-1-amine?
The canonical SMILES for N-[[3-(methoxymethyl)phenyl]methyl]-3-phenylprop-2-yn-1-amine is COCc1cccc(CNCC#Cc2ccccc2)c1.
What is the InChIKey of N-[[3-(methoxymethyl)phenyl]methyl]-3-phenylprop-2-yn-1-amine?
The InChIKey is HXWAFPTUGNCSSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO/c1-20-15-18-10-5-9-17(13-18)14-19-12-6-11-16-7-3-2-4-8-16/h2-5,7-10,13,19H,12,14-15H2,1H3.
What are the key properties of N-[[3-(methoxymethyl)phenyl]methyl]-3-phenylprop-2-yn-1-amine?
N-[[3-(methoxymethyl)phenyl]methyl]-3-phenylprop-2-yn-1-amine has a molecular weight of 265.36 g/mol, XLogP of 2.97, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(methoxymethyl)phenyl]methyl]-3-phenylprop-2-yn-1-amine is sourced from PubChem (CID 62339178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).