3-[4-(azocan-1-yl)-3-methylphenyl]prop-2-enoic acid

C17H23NO2 — CID 76936137

IUPAC3-[4-(azocan-1-yl)-3-methylphenyl]prop-2-enoic acid
SMILESCc1cc(C=CC(=O)O)ccc1N1CCCCCCC1
InChIInChI=1S/C17H23NO2/c1-14-13-15(8-10-17(19)20)7-9-16(14)18-11-5-3-2-4-6-12-18/h7-10,13H,2-6,11-12H2,1H3,(H,19,20)
InChIKeyUNWMYFAYFKAEIK-UHFFFAOYSA-N
MW273.38 g/mol
LogP3.86
Rot. Bonds3

About 3-[4-(azocan-1-yl)-3-methylphenyl]prop-2-enoic acid

3-[4-(azocan-1-yl)-3-methylphenyl]prop-2-enoic acid (PubChem CID 76936137) has the molecular formula C17H23NO2 and a molecular weight of 273.38 g/mol. Its IUPAC name is 3-[4-(azocan-1-yl)-3-methylphenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[4-(azocan-1-yl)-3-methylphenyl]prop-2-enoic acid
PubChem CID76936137
Molecular FormulaC17H23NO2
Molecular Weight273.38 g/mol
Exact Mass273.17
IUPAC Name3-[4-(azocan-1-yl)-3-methylphenyl]prop-2-enoic acid
SMILESCc1cc(C=CC(=O)O)ccc1N1CCCCCCC1
InChIInChI=1S/C17H23NO2/c1-14-13-15(8-10-17(19)20)7-9-16(14)18-11-5-3-2-4-6-12-18/h7-10,13H,2-6,11-12H2,1H3,(H,19,20)
InChIKeyUNWMYFAYFKAEIK-UHFFFAOYSA-N
XLogP3.86
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.38
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-[4-(azepan-1-yl)-3-methylphenyl]prop-2-enoic acid
CID 55039965
3-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]prop-2-enoic acid
CID 76936194
3-(3-methyl-4-morpholin-4-ylphenyl)prop-2-enoic acid
CID 76936167
3-[4-(1,1-dioxo-1,4-thiazinan-4-yl)-3-methylphenyl]prop-2-enoic acid
CID 76936206
(E)-3-[4-(azocan-1-yl)-3-chlorophenyl]prop-2-enoic acid
CID 81155154
3-[3-methyl-4-(3-methylpyrrolidin-1-yl)phenyl]prop-2-enoic acid
CID 76936142
3-[4-(3,5-dioxopiperazin-1-yl)-3-methylphenyl]prop-2-enoic acid
CID 77111371
3-[3-methyl-4-(3-oxopiperazin-1-yl)phenyl]prop-2-enoic acid
CID 76936213
3-methyl-4-pyrrolidin-1-ylbenzaldehyde
CID 3144104
(E)-3-[4-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]-3-methylphenyl]prop-2-enoic acid
CID 81464930
(E)-3-(4-pyrrolidin-1-ylphenyl)prop-2-enoic acid
CID 18363088
(E)-3-[2-(azocan-1-yl)phenyl]prop-2-enoic acid
CID 29019087

Frequently Asked Questions

What is the IUPAC name of 3-[4-(azocan-1-yl)-3-methylphenyl]prop-2-enoic acid?
The IUPAC name of 3-[4-(azocan-1-yl)-3-methylphenyl]prop-2-enoic acid (CID 76936137) is 3-[4-(azocan-1-yl)-3-methylphenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[4-(azocan-1-yl)-3-methylphenyl]prop-2-enoic acid?
The canonical SMILES for 3-[4-(azocan-1-yl)-3-methylphenyl]prop-2-enoic acid is Cc1cc(C=CC(=O)O)ccc1N1CCCCCCC1.
What is the InChIKey of 3-[4-(azocan-1-yl)-3-methylphenyl]prop-2-enoic acid?
The InChIKey is UNWMYFAYFKAEIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO2/c1-14-13-15(8-10-17(19)20)7-9-16(14)18-11-5-3-2-4-6-12-18/h7-10,13H,2-6,11-12H2,1H3,(H,19,20).
What are the key properties of 3-[4-(azocan-1-yl)-3-methylphenyl]prop-2-enoic acid?
3-[4-(azocan-1-yl)-3-methylphenyl]prop-2-enoic acid has a molecular weight of 273.38 g/mol, XLogP of 3.86, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(azocan-1-yl)-3-methylphenyl]prop-2-enoic acid is sourced from PubChem (CID 76936137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).