3-[methyl(3-methylbutyl)amino]prop-2-enoic acid

C9H17NO2 — CID 79896072

IUPAC3-[methyl(3-methylbutyl)amino]prop-2-enoic acid
SMILESCC(C)CCN(C)C=CC(=O)O
InChIInChI=1S/C9H17NO2/c1-8(2)4-6-10(3)7-5-9(11)12/h5,7-8H,4,6H2,1-3H3,(H,11,12)
InChIKeySMBPLFBXOCEPBX-UHFFFAOYSA-N
MW171.24 g/mol
LogP1.56
Rot. Bonds5

About 3-[methyl(3-methylbutyl)amino]prop-2-enoic acid

3-[methyl(3-methylbutyl)amino]prop-2-enoic acid (PubChem CID 79896072) has the molecular formula C9H17NO2 and a molecular weight of 171.24 g/mol. Its IUPAC name is 3-[methyl(3-methylbutyl)amino]prop-2-enoic acid.

Molecular Properties

Compound Name3-[methyl(3-methylbutyl)amino]prop-2-enoic acid
PubChem CID79896072
Molecular FormulaC9H17NO2
Molecular Weight171.24 g/mol
Exact Mass171.13
IUPAC Name3-[methyl(3-methylbutyl)amino]prop-2-enoic acid
SMILESCC(C)CCN(C)C=CC(=O)O
InChIInChI=1S/C9H17NO2/c1-8(2)4-6-10(3)7-5-9(11)12/h5,7-8H,4,6H2,1-3H3,(H,11,12)
InChIKeySMBPLFBXOCEPBX-UHFFFAOYSA-N
XLogP1.56
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.24
LogP ≤ 51.56
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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Frequently Asked Questions

What is the IUPAC name of 3-[methyl(3-methylbutyl)amino]prop-2-enoic acid?
The IUPAC name of 3-[methyl(3-methylbutyl)amino]prop-2-enoic acid (CID 79896072) is 3-[methyl(3-methylbutyl)amino]prop-2-enoic acid.
What is the SMILES notation for 3-[methyl(3-methylbutyl)amino]prop-2-enoic acid?
The canonical SMILES for 3-[methyl(3-methylbutyl)amino]prop-2-enoic acid is CC(C)CCN(C)C=CC(=O)O.
What is the InChIKey of 3-[methyl(3-methylbutyl)amino]prop-2-enoic acid?
The InChIKey is SMBPLFBXOCEPBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO2/c1-8(2)4-6-10(3)7-5-9(11)12/h5,7-8H,4,6H2,1-3H3,(H,11,12).
What are the key properties of 3-[methyl(3-methylbutyl)amino]prop-2-enoic acid?
3-[methyl(3-methylbutyl)amino]prop-2-enoic acid has a molecular weight of 171.24 g/mol, XLogP of 1.56, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[methyl(3-methylbutyl)amino]prop-2-enoic acid is sourced from PubChem (CID 79896072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).