3-(3-methoxyprop-1-ynyl)aniline

C10H11NO — CID 71445987

IUPAC3-(3-methoxyprop-1-ynyl)aniline
SMILESCOCC#Cc1cccc(N)c1
InChIInChI=1S/C10H11NO/c1-12-7-3-5-9-4-2-6-10(11)8-9/h2,4,6,8H,7,11H2,1H3
InChIKeyAIONWIMLFNRGCL-UHFFFAOYSA-N
MW161.20 g/mol
LogP1.27
Rot. Bonds1

About 3-(3-methoxyprop-1-ynyl)aniline

3-(3-methoxyprop-1-ynyl)aniline (PubChem CID 71445987) has the molecular formula C10H11NO and a molecular weight of 161.20 g/mol. Its IUPAC name is 3-(3-methoxyprop-1-ynyl)aniline.

Molecular Properties

Compound Name3-(3-methoxyprop-1-ynyl)aniline
PubChem CID71445987
Molecular FormulaC10H11NO
Molecular Weight161.20 g/mol
Exact Mass161.08
IUPAC Name3-(3-methoxyprop-1-ynyl)aniline
SMILESCOCC#Cc1cccc(N)c1
InChIInChI=1S/C10H11NO/c1-12-7-3-5-9-4-2-6-10(11)8-9/h2,4,6,8H,7,11H2,1H3
InChIKeyAIONWIMLFNRGCL-UHFFFAOYSA-N
XLogP1.27
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.20
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[3-(3-methoxyprop-1-ynyl)phenyl]-diphenylborane
CID 91027604
4-(3-aminophenyl)but-3-yn-1-ol
CID 69436348
(2S)-4-(3-aminophenyl)but-3-yn-2-ol
CID 129391691
1-(3-methoxyprop-1-ynyl)-4-methylbenzene
CID 15241990
3-(4-phenylbuta-1,3-diynyl)aniline
CID 71417965
3-[2-(4-propoxyphenyl)ethynyl]aniline
CID 62802758
1-methyl-3-[3-[3-(3-methylphenyl)prop-2-ynoxy]prop-1-ynyl]benzene
CID 70506161
4-amino-1-[3-(3-aminopropyl)phenyl]-6-[3-(3-methoxyprop-1-ynyl)phenyl]hex-1-yn-3-ol
CID 91260282
3-[2-(4-methylsulfanylphenyl)ethynyl]aniline
CID 146003705
3-(aminomethyl)-5-[2-(3-aminophenyl)ethynyl]aniline
CID 150982968
4-[2-(3-aminophenyl)ethynyl]-2,6-dimethylphenol
CID 141482059
ethyl 4-[2-(3-aminophenyl)ethynyl]benzoate
CID 20689324

Frequently Asked Questions

What is the IUPAC name of 3-(3-methoxyprop-1-ynyl)aniline?
The IUPAC name of 3-(3-methoxyprop-1-ynyl)aniline (CID 71445987) is 3-(3-methoxyprop-1-ynyl)aniline.
What is the SMILES notation for 3-(3-methoxyprop-1-ynyl)aniline?
The canonical SMILES for 3-(3-methoxyprop-1-ynyl)aniline is COCC#Cc1cccc(N)c1.
What is the InChIKey of 3-(3-methoxyprop-1-ynyl)aniline?
The InChIKey is AIONWIMLFNRGCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO/c1-12-7-3-5-9-4-2-6-10(11)8-9/h2,4,6,8H,7,11H2,1H3.
What are the key properties of 3-(3-methoxyprop-1-ynyl)aniline?
3-(3-methoxyprop-1-ynyl)aniline has a molecular weight of 161.20 g/mol, XLogP of 1.27, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methoxyprop-1-ynyl)aniline is sourced from PubChem (CID 71445987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).