3-[(1-methylcyclohexa-2,4-dien-1-yl)methylamino]butanoic acid

C12H19NO2 — CID 152762571

IUPAC3-[(1-methylcyclohexa-2,4-dien-1-yl)methylamino]butanoic acid
SMILESCC(CC(=O)O)NCC1(C)C=CC=CC1
InChIInChI=1S/C12H19NO2/c1-10(8-11(14)15)13-9-12(2)6-4-3-5-7-12/h3-6,10,13H,7-9H2,1-2H3,(H,14,15)
InChIKeyPYFDKANOMXKZNP-UHFFFAOYSA-N
MW209.29 g/mol
LogP1.96
Rot. Bonds5

About 3-[(1-methylcyclohexa-2,4-dien-1-yl)methylamino]butanoic acid

3-[(1-methylcyclohexa-2,4-dien-1-yl)methylamino]butanoic acid (PubChem CID 152762571) has the molecular formula C12H19NO2 and a molecular weight of 209.29 g/mol. Its IUPAC name is 3-[(1-methylcyclohexa-2,4-dien-1-yl)methylamino]butanoic acid.

Molecular Properties

Compound Name3-[(1-methylcyclohexa-2,4-dien-1-yl)methylamino]butanoic acid
PubChem CID152762571
Molecular FormulaC12H19NO2
Molecular Weight209.29 g/mol
Exact Mass209.14
IUPAC Name3-[(1-methylcyclohexa-2,4-dien-1-yl)methylamino]butanoic acid
SMILESCC(CC(=O)O)NCC1(C)C=CC=CC1
InChIInChI=1S/C12H19NO2/c1-10(8-11(14)15)13-9-12(2)6-4-3-5-7-12/h3-6,10,13H,7-9H2,1-2H3,(H,14,15)
InChIKeyPYFDKANOMXKZNP-UHFFFAOYSA-N
XLogP1.96
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.29
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[(1-methylcyclohexa-2,4-dien-1-yl)methylamino]butanoic acid?
The IUPAC name of 3-[(1-methylcyclohexa-2,4-dien-1-yl)methylamino]butanoic acid (CID 152762571) is 3-[(1-methylcyclohexa-2,4-dien-1-yl)methylamino]butanoic acid.
What is the SMILES notation for 3-[(1-methylcyclohexa-2,4-dien-1-yl)methylamino]butanoic acid?
The canonical SMILES for 3-[(1-methylcyclohexa-2,4-dien-1-yl)methylamino]butanoic acid is CC(CC(=O)O)NCC1(C)C=CC=CC1.
What is the InChIKey of 3-[(1-methylcyclohexa-2,4-dien-1-yl)methylamino]butanoic acid?
The InChIKey is PYFDKANOMXKZNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO2/c1-10(8-11(14)15)13-9-12(2)6-4-3-5-7-12/h3-6,10,13H,7-9H2,1-2H3,(H,14,15).
What are the key properties of 3-[(1-methylcyclohexa-2,4-dien-1-yl)methylamino]butanoic acid?
3-[(1-methylcyclohexa-2,4-dien-1-yl)methylamino]butanoic acid has a molecular weight of 209.29 g/mol, XLogP of 1.96, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-methylcyclohexa-2,4-dien-1-yl)methylamino]butanoic acid is sourced from PubChem (CID 152762571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).