3-[4-(6-aminohexyl)phenyl]prop-2-enoic acid

C15H21NO2 — CID 175282584

IUPAC3-[4-(6-aminohexyl)phenyl]prop-2-enoic acid
SMILESNCCCCCCc1ccc(C=CC(=O)O)cc1
InChIInChI=1S/C15H21NO2/c16-12-4-2-1-3-5-13-6-8-14(9-7-13)10-11-15(17)18/h6-11H,1-5,12,16H2,(H,17,18)
InChIKeyYSJXAQPHZTXKKM-UHFFFAOYSA-N
MW247.34 g/mol
LogP2.85
Rot. Bonds8

About 3-[4-(6-aminohexyl)phenyl]prop-2-enoic acid

3-[4-(6-aminohexyl)phenyl]prop-2-enoic acid (PubChem CID 175282584) has the molecular formula C15H21NO2 and a molecular weight of 247.34 g/mol. Its IUPAC name is 3-[4-(6-aminohexyl)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[4-(6-aminohexyl)phenyl]prop-2-enoic acid
PubChem CID175282584
Molecular FormulaC15H21NO2
Molecular Weight247.34 g/mol
Exact Mass247.16
IUPAC Name3-[4-(6-aminohexyl)phenyl]prop-2-enoic acid
SMILESNCCCCCCc1ccc(C=CC(=O)O)cc1
InChIInChI=1S/C15H21NO2/c16-12-4-2-1-3-5-13-6-8-14(9-7-13)10-11-15(17)18/h6-11H,1-5,12,16H2,(H,17,18)
InChIKeyYSJXAQPHZTXKKM-UHFFFAOYSA-N
XLogP2.85
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.34
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-[4-(aminomethyl)phenyl]prop-2-enoic acid;hydrochloride
CID 68848924
(E)-3-[4-(2-pyridin-4-ylethyl)phenyl]prop-2-enoic acid
CID 21254775
(E)-3-[4-(4-phenylbutyl)phenyl]prop-2-enamide
CID 141109244
5-[4-(6-aminohex-1-enyl)phenyl]pentanoic acid
CID 54326836
ethane-1,2-diamine;(E)-3-phenylprop-2-enoic acid
CID 141192681
(E)-3-[4-(4-aminobut-1-enyl)phenyl]prop-2-enoic acid
CID 170487446
4-[4-(4-aminobutyl)phenyl]butan-1-amine
CID 13016028
(E)-3-[4-(3-aminoprop-1-enyl)phenyl]prop-2-enoic acid
CID 169464031
3-(4-hydroxyphenyl)propanoic acid;3-(4-hydroxyphenyl)prop-2-enoic acid
CID 70212366
4-(4-hexylphenyl)but-3-en-2-one
CID 54408874
6-(4-ethenylphenyl)hexan-1-amine;hydrochloride
CID 71420169
(E)-3-(4-octylphenyl)prop-2-enoyl chloride
CID 88828475

Frequently Asked Questions

What is the IUPAC name of 3-[4-(6-aminohexyl)phenyl]prop-2-enoic acid?
The IUPAC name of 3-[4-(6-aminohexyl)phenyl]prop-2-enoic acid (CID 175282584) is 3-[4-(6-aminohexyl)phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[4-(6-aminohexyl)phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[4-(6-aminohexyl)phenyl]prop-2-enoic acid is NCCCCCCc1ccc(C=CC(=O)O)cc1.
What is the InChIKey of 3-[4-(6-aminohexyl)phenyl]prop-2-enoic acid?
The InChIKey is YSJXAQPHZTXKKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO2/c16-12-4-2-1-3-5-13-6-8-14(9-7-13)10-11-15(17)18/h6-11H,1-5,12,16H2,(H,17,18).
What are the key properties of 3-[4-(6-aminohexyl)phenyl]prop-2-enoic acid?
3-[4-(6-aminohexyl)phenyl]prop-2-enoic acid has a molecular weight of 247.34 g/mol, XLogP of 2.85, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(6-aminohexyl)phenyl]prop-2-enoic acid is sourced from PubChem (CID 175282584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).