8-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]octylazanium chloride

C17H27ClN2O2 — CID 11045649

IUPAC8-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]octylazanium chloride
SMILES[Cl-].[NH3+]CCCCCCCCNC(=O)/C=C/c1ccc(O)cc1
InChIInChI=1S/C17H26N2O2.ClH/c18-13-5-3-1-2-4-6-14-19-17(21)12-9-15-7-10-16(20)11-8-15;/h7-12,20H,1-6,13-14,18H2,(H,19,21);1H/b12-9+;
InChIKeyYHCXAIBVACPXDX-NBYYMMLRSA-N
MW326.87 g/mol
LogP-0.89
Rot. Bonds10

About 8-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]octylazanium chloride

8-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]octylazanium chloride (PubChem CID 11045649) has the molecular formula C17H27ClN2O2 and a molecular weight of 326.87 g/mol. Its IUPAC name is 8-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]octylazanium chloride.

Molecular Properties

Compound Name8-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]octylazanium chloride
PubChem CID11045649
Molecular FormulaC17H27ClN2O2
Molecular Weight326.87 g/mol
Exact Mass326.18
IUPAC Name8-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]octylazanium chloride
SMILES[Cl-].[NH3+]CCCCCCCCNC(=O)/C=C/c1ccc(O)cc1
InChIInChI=1S/C17H26N2O2.ClH/c18-13-5-3-1-2-4-6-14-19-17(21)12-9-15-7-10-16(20)11-8-15;/h7-12,20H,1-6,13-14,18H2,(H,19,21);1H/b12-9+;
InChIKeyYHCXAIBVACPXDX-NBYYMMLRSA-N
XLogP-0.89
TPSA76.97 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.87
LogP ≤ 5-0.89
H-Bond Donors ≤ 53
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-hydroxyphenyl)-N-[4-[3-[3-(4-hydroxyphenyl)prop-2-enoylamino]propylamino]butyl]prop-2-enamide
CID 73190496
N-butyl-3-(4-hydroxyphenyl)prop-2-enamide
CID 56978455
3-(4-fluorophenyl)-N-[8-[3-(4-fluorophenyl)prop-2-enoylamino]octyl]prop-2-enamide
CID 5142775
(E)-N-[4-(diaminomethylideneamino)butyl]-3-(4-hydroxyphenyl)prop-2-enamide;formic acid
CID 175673139
(E)-N-[4-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]-[3-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]propyl]amino]butyl]-3-phenylprop-2-enamide
CID 171647487
(E)-3-(4-methylphenyl)-N-octylprop-2-enamide
CID 6042816
3-(4-methylphenyl)-N-octylprop-2-enamide
CID 4229517
(Z)-3-(4-propan-2-ylphenyl)-N-[4-[[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]butyl]prop-2-enamide
CID 92971155
(E)-3-(4-chlorophenyl)-N-undecylprop-2-enamide
CID 6006406
3-(4-chlorophenyl)-N-decylprop-2-enamide
CID 4172877
(E)-3-(4-bromophenyl)-N-hexylprop-2-enamide
CID 6024199
3-(4-methylphenyl)-N-pentylprop-2-enamide
CID 3568321

Frequently Asked Questions

What is the IUPAC name of 8-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]octylazanium chloride?
The IUPAC name of 8-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]octylazanium chloride (CID 11045649) is 8-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]octylazanium chloride.
What is the SMILES notation for 8-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]octylazanium chloride?
The canonical SMILES for 8-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]octylazanium chloride is [Cl-].[NH3+]CCCCCCCCNC(=O)/C=C/c1ccc(O)cc1.
What is the InChIKey of 8-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]octylazanium chloride?
The InChIKey is YHCXAIBVACPXDX-NBYYMMLRSA-N. The full InChI is InChI=1S/C17H26N2O2.ClH/c18-13-5-3-1-2-4-6-14-19-17(21)12-9-15-7-10-16(20)11-8-15;/h7-12,20H,1-6,13-14,18H2,(H,19,21);1H/b12-9+;.
What are the key properties of 8-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]octylazanium chloride?
8-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]octylazanium chloride has a molecular weight of 326.87 g/mol, XLogP of -0.89, 10 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]octylazanium chloride is sourced from PubChem (CID 11045649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).