3-cyclohepta-1,3,6-trien-1-yl-2-(methylamino)propanoic acid

C11H15NO2 — CID 123974730

IUPAC3-cyclohepta-1,3,6-trien-1-yl-2-(methylamino)propanoic acid
SMILESCNC(CC1=CC=CCC=C1)C(=O)O
InChIInChI=1S/C11H15NO2/c1-12-10(11(13)14)8-9-6-4-2-3-5-7-9/h2,4-7,10,12H,3,8H2,1H3,(H,13,14)
InChIKeyCJFMJUPVMCAWPG-UHFFFAOYSA-N
MW193.25 g/mol
LogP1.49
Rot. Bonds4

About 3-cyclohepta-1,3,6-trien-1-yl-2-(methylamino)propanoic acid

3-cyclohepta-1,3,6-trien-1-yl-2-(methylamino)propanoic acid (PubChem CID 123974730) has the molecular formula C11H15NO2 and a molecular weight of 193.25 g/mol. Its IUPAC name is 3-cyclohepta-1,3,6-trien-1-yl-2-(methylamino)propanoic acid.

Molecular Properties

Compound Name3-cyclohepta-1,3,6-trien-1-yl-2-(methylamino)propanoic acid
PubChem CID123974730
Molecular FormulaC11H15NO2
Molecular Weight193.25 g/mol
Exact Mass193.11
IUPAC Name3-cyclohepta-1,3,6-trien-1-yl-2-(methylamino)propanoic acid
SMILESCNC(CC1=CC=CCC=C1)C(=O)O
InChIInChI=1S/C11H15NO2/c1-12-10(11(13)14)8-9-6-4-2-3-5-7-9/h2,4-7,10,12H,3,8H2,1H3,(H,13,14)
InChIKeyCJFMJUPVMCAWPG-UHFFFAOYSA-N
XLogP1.49
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.25
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-3-cyclopenta-1,4-dien-1-yl-2-[[(2S)-2-hydroxypropanoyl]amino]propanoic acid
CID 176961749
2-[2,6-bis(methylamino)hexanoylamino]-3-cyclohepta-1,4,6-trien-1-ylpropanoic acid;ethane
CID 142905881
(2S)-2-(methylamino)-3-phenylpropanoic acid
CID 6951135
(2S)-2-(methylamino)-3-(3H-pyrrol-5-yl)propanoic acid
CID 168758898
(2R)-3-(4-hydroxyphenyl)-2-(methylamino)propanoic acid;hydrochloride
CID 56845306
3-[4-(dimethylamino)phenyl]-2-(methylamino)propanoic acid
CID 69460954
(2S)-3-(4-bromophenyl)-2-(methylamino)propanoic acid;sulfane
CID 160604055
3-(4-bromophenyl)-2-(methylamino)propanoic acid;hydrochloride
CID 167716194
(2S)-2-(methylamino)-3-(4-nitrosophenyl)propanoic acid
CID 87160130
1-cyclohepta-1,3,6-trien-1-ylpropan-1-one
CID 123139786
azane;3-(4-hydroxyphenyl)-2-(methylamino)propanamide;3-(4-hydroxyphenyl)-2-(methylamino)propanoic acid
CID 158661642
(2S)-2-(methylamino)-3-[4-(morpholin-4-ylmethyl)phenyl]propanoic acid
CID 67670933

Frequently Asked Questions

What is the IUPAC name of 3-cyclohepta-1,3,6-trien-1-yl-2-(methylamino)propanoic acid?
The IUPAC name of 3-cyclohepta-1,3,6-trien-1-yl-2-(methylamino)propanoic acid (CID 123974730) is 3-cyclohepta-1,3,6-trien-1-yl-2-(methylamino)propanoic acid.
What is the SMILES notation for 3-cyclohepta-1,3,6-trien-1-yl-2-(methylamino)propanoic acid?
The canonical SMILES for 3-cyclohepta-1,3,6-trien-1-yl-2-(methylamino)propanoic acid is CNC(CC1=CC=CCC=C1)C(=O)O.
What is the InChIKey of 3-cyclohepta-1,3,6-trien-1-yl-2-(methylamino)propanoic acid?
The InChIKey is CJFMJUPVMCAWPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO2/c1-12-10(11(13)14)8-9-6-4-2-3-5-7-9/h2,4-7,10,12H,3,8H2,1H3,(H,13,14).
What are the key properties of 3-cyclohepta-1,3,6-trien-1-yl-2-(methylamino)propanoic acid?
3-cyclohepta-1,3,6-trien-1-yl-2-(methylamino)propanoic acid has a molecular weight of 193.25 g/mol, XLogP of 1.49, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohepta-1,3,6-trien-1-yl-2-(methylamino)propanoic acid is sourced from PubChem (CID 123974730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).