3-[2-(4-propoxyphenyl)ethynyl]aniline

C17H17NO — CID 62802758

IUPAC3-[2-(4-propoxyphenyl)ethynyl]aniline
SMILESCCCOc1ccc(C#Cc2cccc(N)c2)cc1
InChIInChI=1S/C17H17NO/c1-2-12-19-17-10-8-14(9-11-17)6-7-15-4-3-5-16(18)13-15/h3-5,8-11,13H,2,12,18H2,1H3
InChIKeyKEOKAHUTQKFRQR-UHFFFAOYSA-N
MW251.33 g/mol
LogP3.46
Rot. Bonds3

About 3-[2-(4-propoxyphenyl)ethynyl]aniline

3-[2-(4-propoxyphenyl)ethynyl]aniline (PubChem CID 62802758) has the molecular formula C17H17NO and a molecular weight of 251.33 g/mol. Its IUPAC name is 3-[2-(4-propoxyphenyl)ethynyl]aniline.

Molecular Properties

Compound Name3-[2-(4-propoxyphenyl)ethynyl]aniline
PubChem CID62802758
Molecular FormulaC17H17NO
Molecular Weight251.33 g/mol
Exact Mass251.13
IUPAC Name3-[2-(4-propoxyphenyl)ethynyl]aniline
SMILESCCCOc1ccc(C#Cc2cccc(N)c2)cc1
InChIInChI=1S/C17H17NO/c1-2-12-19-17-10-8-14(9-11-17)6-7-15-4-3-5-16(18)13-15/h3-5,8-11,13H,2,12,18H2,1H3
InChIKeyKEOKAHUTQKFRQR-UHFFFAOYSA-N
XLogP3.46
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 53.46
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

4-[2-(4-hexoxyphenyl)ethynyl]aniline
CID 22644339
2-fluoro-6-[2-[4-[2-(4-propoxyphenyl)ethynyl]phenyl]ethynyl]naphthalene
CID 139857665
ethyl 4-[2-(3-aminophenyl)ethynyl]benzoate
CID 20689324
3-[2-(4-methylsulfanylphenyl)ethynyl]aniline
CID 146003705
1-pentoxy-4-(2-phenylethynyl)benzene
CID 139636214
3,6-bis[2-(4-propoxyphenyl)ethynyl]pyridazine
CID 19984891
1-butoxy-4-[2-[4-(4-phenylbuta-1,3-diynyl)phenyl]ethynyl]benzene
CID 141226399
2,5-bis[2-(4-propoxyphenyl)ethynyl]pyrimidine
CID 19984854
1-fluoro-4-[2-[4-(4-propoxyphenyl)phenyl]ethynyl]benzene
CID 67865457
2,6-bis[2-(4-heptoxyphenyl)ethynyl]naphthalene
CID 58721178
1-dodecoxy-4-[2-(4-dodecoxyphenyl)ethynyl]benzene
CID 11827720
3-(3-propoxypropoxy)aniline
CID 43247836

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-propoxyphenyl)ethynyl]aniline?
The IUPAC name of 3-[2-(4-propoxyphenyl)ethynyl]aniline (CID 62802758) is 3-[2-(4-propoxyphenyl)ethynyl]aniline.
What is the SMILES notation for 3-[2-(4-propoxyphenyl)ethynyl]aniline?
The canonical SMILES for 3-[2-(4-propoxyphenyl)ethynyl]aniline is CCCOc1ccc(C#Cc2cccc(N)c2)cc1.
What is the InChIKey of 3-[2-(4-propoxyphenyl)ethynyl]aniline?
The InChIKey is KEOKAHUTQKFRQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO/c1-2-12-19-17-10-8-14(9-11-17)6-7-15-4-3-5-16(18)13-15/h3-5,8-11,13H,2,12,18H2,1H3.
What are the key properties of 3-[2-(4-propoxyphenyl)ethynyl]aniline?
3-[2-(4-propoxyphenyl)ethynyl]aniline has a molecular weight of 251.33 g/mol, XLogP of 3.46, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-propoxyphenyl)ethynyl]aniline is sourced from PubChem (CID 62802758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).