2-[2-(2-methoxyphenyl)ethynyl]benzene-1,3-diamine

C15H14N2O — CID 102223785

IUPAC2-[2-(2-methoxyphenyl)ethynyl]benzene-1,3-diamine
SMILESCOc1ccccc1C#Cc1c(N)cccc1N
InChIInChI=1S/C15H14N2O/c1-18-15-8-3-2-5-11(15)9-10-12-13(16)6-4-7-14(12)17/h2-8H,16-17H2,1H3
InChIKeyMDOSLYQNBQHTFU-UHFFFAOYSA-N
MW238.29 g/mol
LogP2.26
Rot. Bonds1

About 2-[2-(2-methoxyphenyl)ethynyl]benzene-1,3-diamine

2-[2-(2-methoxyphenyl)ethynyl]benzene-1,3-diamine (PubChem CID 102223785) has the molecular formula C15H14N2O and a molecular weight of 238.29 g/mol. Its IUPAC name is 2-[2-(2-methoxyphenyl)ethynyl]benzene-1,3-diamine.

Molecular Properties

Compound Name2-[2-(2-methoxyphenyl)ethynyl]benzene-1,3-diamine
PubChem CID102223785
Molecular FormulaC15H14N2O
Molecular Weight238.29 g/mol
Exact Mass238.11
IUPAC Name2-[2-(2-methoxyphenyl)ethynyl]benzene-1,3-diamine
SMILESCOc1ccccc1C#Cc1c(N)cccc1N
InChIInChI=1S/C15H14N2O/c1-18-15-8-3-2-5-11(15)9-10-12-13(16)6-4-7-14(12)17/h2-8H,16-17H2,1H3
InChIKeyMDOSLYQNBQHTFU-UHFFFAOYSA-N
XLogP2.26
TPSA61.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.29
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1,2-bis[2-(2-methoxyphenyl)ethynyl]benzene
CID 11313747
1-methoxy-2-[2-[4-[4-[2-(2-methoxyphenyl)ethynyl]phenyl]phenyl]ethynyl]benzene
CID 70271277
2-methoxyaniline;dihydrochloride
CID 69020746
4-(2-methoxyphenyl)-2-methylbut-3-yn-2-amine
CID 63998901
methanol;3-methoxybenzene-1,2-diamine
CID 174908169
2-(2-methoxyphenyl)ethynyl-trimethylsilane
CID 5140915
1-(3-bromoprop-1-ynyl)-2-methoxybenzene
CID 19973041
2-[2-(2-methoxyphenyl)ethynyl]benzaldehyde
CID 25215814
2-(2-methoxyphenyl)ethynyl-phenyliodanium
CID 71725486
2-methoxyaniline;titanium;trihydrochloride
CID 174872226
2,6-dimethoxyaniline;ethane
CID 145233133
2-methoxy-6-prop-1-ynylaniline
CID 141410918

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-methoxyphenyl)ethynyl]benzene-1,3-diamine?
The IUPAC name of 2-[2-(2-methoxyphenyl)ethynyl]benzene-1,3-diamine (CID 102223785) is 2-[2-(2-methoxyphenyl)ethynyl]benzene-1,3-diamine.
What is the SMILES notation for 2-[2-(2-methoxyphenyl)ethynyl]benzene-1,3-diamine?
The canonical SMILES for 2-[2-(2-methoxyphenyl)ethynyl]benzene-1,3-diamine is COc1ccccc1C#Cc1c(N)cccc1N.
What is the InChIKey of 2-[2-(2-methoxyphenyl)ethynyl]benzene-1,3-diamine?
The InChIKey is MDOSLYQNBQHTFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O/c1-18-15-8-3-2-5-11(15)9-10-12-13(16)6-4-7-14(12)17/h2-8H,16-17H2,1H3.
What are the key properties of 2-[2-(2-methoxyphenyl)ethynyl]benzene-1,3-diamine?
2-[2-(2-methoxyphenyl)ethynyl]benzene-1,3-diamine has a molecular weight of 238.29 g/mol, XLogP of 2.26, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-methoxyphenyl)ethynyl]benzene-1,3-diamine is sourced from PubChem (CID 102223785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).