3-(cyclohex-3-en-1-ylmethylamino)-2-phenylpropanoic acid

C16H21NO2 — CID 64560568

IUPAC3-(cyclohex-3-en-1-ylmethylamino)-2-phenylpropanoic acid
SMILESO=C(O)C(CNCC1CC=CCC1)c1ccccc1
InChIInChI=1S/C16H21NO2/c18-16(19)15(14-9-5-2-6-10-14)12-17-11-13-7-3-1-4-8-13/h1-3,5-6,9-10,13,15,17H,4,7-8,11-12H2,(H,18,19)
InChIKeyAOWUAPMCOUUZOU-UHFFFAOYSA-N
MW259.35 g/mol
LogP2.80
Rot. Bonds6

About 3-(cyclohex-3-en-1-ylmethylamino)-2-phenylpropanoic acid

3-(cyclohex-3-en-1-ylmethylamino)-2-phenylpropanoic acid (PubChem CID 64560568) has the molecular formula C16H21NO2 and a molecular weight of 259.35 g/mol. Its IUPAC name is 3-(cyclohex-3-en-1-ylmethylamino)-2-phenylpropanoic acid.

Molecular Properties

Compound Name3-(cyclohex-3-en-1-ylmethylamino)-2-phenylpropanoic acid
PubChem CID64560568
Molecular FormulaC16H21NO2
Molecular Weight259.35 g/mol
Exact Mass259.16
IUPAC Name3-(cyclohex-3-en-1-ylmethylamino)-2-phenylpropanoic acid
SMILESO=C(O)C(CNCC1CC=CCC1)c1ccccc1
InChIInChI=1S/C16H21NO2/c18-16(19)15(14-9-5-2-6-10-14)12-17-11-13-7-3-1-4-8-13/h1-3,5-6,9-10,13,15,17H,4,7-8,11-12H2,(H,18,19)
InChIKeyAOWUAPMCOUUZOU-UHFFFAOYSA-N
XLogP2.80
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(cyclopropylmethylamino)-2-phenylpropanoic acid
CID 64565407
(3R)-4-[[(1R)-cyclohex-3-en-1-yl]methylamino]-3-phenylbutan-1-ol
CID 97240092
(2R)-2-[[(1R)-cyclohex-3-en-1-yl]methylamino]-2-phenylacetamide
CID 94209163
(2R)-2-[[(1S)-cyclohex-3-en-1-yl]methylamino]-2-phenylacetamide
CID 94209165
3-[(1,1-dioxothiolan-3-yl)methylamino]-2-phenylpropanoic acid
CID 64567525
3-[(2-hydroxycyclohexyl)methylamino]-2-phenylpropanoic acid
CID 64912195
(1S)-N-[[(1S)-cyclohex-3-en-1-yl]methyl]-1-phenylethanamine
CID 40641093
3-[(1,1-dioxothiolan-2-yl)methylamino]-2-phenylpropanoic acid
CID 81039158
2-phenyl-3-(thian-2-ylmethylamino)propanoic acid
CID 80600296
N-(cyclohex-3-en-1-ylmethyl)-2-methyl-1-phenylpropan-1-amine
CID 43225625
N-[3-(cyclohex-3-en-1-ylmethylamino)-3-oxo-1-phenylpropyl]benzamide
CID 48875034
2-(cyclohex-3-en-1-ylmethylamino)propanoic acid
CID 61499571

Frequently Asked Questions

What is the IUPAC name of 3-(cyclohex-3-en-1-ylmethylamino)-2-phenylpropanoic acid?
The IUPAC name of 3-(cyclohex-3-en-1-ylmethylamino)-2-phenylpropanoic acid (CID 64560568) is 3-(cyclohex-3-en-1-ylmethylamino)-2-phenylpropanoic acid.
What is the SMILES notation for 3-(cyclohex-3-en-1-ylmethylamino)-2-phenylpropanoic acid?
The canonical SMILES for 3-(cyclohex-3-en-1-ylmethylamino)-2-phenylpropanoic acid is O=C(O)C(CNCC1CC=CCC1)c1ccccc1.
What is the InChIKey of 3-(cyclohex-3-en-1-ylmethylamino)-2-phenylpropanoic acid?
The InChIKey is AOWUAPMCOUUZOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO2/c18-16(19)15(14-9-5-2-6-10-14)12-17-11-13-7-3-1-4-8-13/h1-3,5-6,9-10,13,15,17H,4,7-8,11-12H2,(H,18,19).
What are the key properties of 3-(cyclohex-3-en-1-ylmethylamino)-2-phenylpropanoic acid?
3-(cyclohex-3-en-1-ylmethylamino)-2-phenylpropanoic acid has a molecular weight of 259.35 g/mol, XLogP of 2.80, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyclohex-3-en-1-ylmethylamino)-2-phenylpropanoic acid is sourced from PubChem (CID 64560568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).