(E)-3-[2-(azocan-1-yl)phenyl]prop-2-enoic acid

C16H21NO2 — CID 29019087

IUPAC(E)-3-[2-(azocan-1-yl)phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccccc1N1CCCCCCC1
InChIInChI=1S/C16H21NO2/c18-16(19)11-10-14-8-4-5-9-15(14)17-12-6-2-1-3-7-13-17/h4-5,8-11H,1-3,6-7,12-13H2,(H,18,19)/b11-10+
InChIKeyVFIOJPGSJVBFPK-ZHACJKMWSA-N
MW259.35 g/mol
LogP3.55
Rot. Bonds3

About (E)-3-[2-(azocan-1-yl)phenyl]prop-2-enoic acid

(E)-3-[2-(azocan-1-yl)phenyl]prop-2-enoic acid (PubChem CID 29019087) has the molecular formula C16H21NO2 and a molecular weight of 259.35 g/mol. Its IUPAC name is (E)-3-[2-(azocan-1-yl)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[2-(azocan-1-yl)phenyl]prop-2-enoic acid
PubChem CID29019087
Molecular FormulaC16H21NO2
Molecular Weight259.35 g/mol
Exact Mass259.16
IUPAC Name(E)-3-[2-(azocan-1-yl)phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccccc1N1CCCCCCC1
InChIInChI=1S/C16H21NO2/c18-16(19)11-10-14-8-4-5-9-15(14)17-12-6-2-1-3-7-13-17/h4-5,8-11H,1-3,6-7,12-13H2,(H,18,19)/b11-10+
InChIKeyVFIOJPGSJVBFPK-ZHACJKMWSA-N
XLogP3.55
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-(2-piperidin-1-ylphenyl)prop-2-enoate
CID 169479575
(E)-3-[2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)phenyl]prop-2-enoic acid
CID 79943190
3-[2-[3-(diethylamino)pyrrolidin-1-yl]phenyl]prop-2-enoic acid
CID 76986850
3-[4-(azocan-1-yl)-3-methylphenyl]prop-2-enoic acid
CID 76936137
(E)-3-[4-(azepan-1-yl)-3-methylphenyl]prop-2-enoic acid
CID 55039965
(2E,4E)-5-(2-pyrrolidin-1-ylphenyl)penta-2,4-dienal
CID 143638842
(E)-3-[2-(azetidin-1-yl)-3-pyridinyl]prop-2-enoic acid
CID 130547900
CID 68831634
CID 68831634
(E)-3-[4-(azocan-1-yl)-3-chlorophenyl]prop-2-enoic acid
CID 81155154
(E)-3-[2-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)phenyl]prop-2-enoic acid
CID 102884965
(E)-3-(2-pyrrolidin-1-ylphenyl)prop-2-en-1-amine
CID 117291108
(E)-3-(2-chlorophenyl)prop-2-enoic acid
CID 700642

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-(azocan-1-yl)phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[2-(azocan-1-yl)phenyl]prop-2-enoic acid (CID 29019087) is (E)-3-[2-(azocan-1-yl)phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[2-(azocan-1-yl)phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[2-(azocan-1-yl)phenyl]prop-2-enoic acid is O=C(O)/C=C/c1ccccc1N1CCCCCCC1.
What is the InChIKey of (E)-3-[2-(azocan-1-yl)phenyl]prop-2-enoic acid?
The InChIKey is VFIOJPGSJVBFPK-ZHACJKMWSA-N. The full InChI is InChI=1S/C16H21NO2/c18-16(19)11-10-14-8-4-5-9-15(14)17-12-6-2-1-3-7-13-17/h4-5,8-11H,1-3,6-7,12-13H2,(H,18,19)/b11-10+.
What are the key properties of (E)-3-[2-(azocan-1-yl)phenyl]prop-2-enoic acid?
(E)-3-[2-(azocan-1-yl)phenyl]prop-2-enoic acid has a molecular weight of 259.35 g/mol, XLogP of 3.55, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-(azocan-1-yl)phenyl]prop-2-enoic acid is sourced from PubChem (CID 29019087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).