2-[(2-methylpropylamino)methyl]prop-2-enoic acid

C8H15NO2 — CID 103231045

IUPAC2-[(2-methylpropylamino)methyl]prop-2-enoic acid
SMILESC=C(CNCC(C)C)C(=O)O
InChIInChI=1S/C8H15NO2/c1-6(2)4-9-5-7(3)8(10)11/h6,9H,3-5H2,1-2H3,(H,10,11)
InChIKeyRMHJOWUNQZMRJW-UHFFFAOYSA-N
MW157.21 g/mol
LogP0.87
Rot. Bonds5

About 2-[(2-methylpropylamino)methyl]prop-2-enoic acid

2-[(2-methylpropylamino)methyl]prop-2-enoic acid (PubChem CID 103231045) has the molecular formula C8H15NO2 and a molecular weight of 157.21 g/mol. Its IUPAC name is 2-[(2-methylpropylamino)methyl]prop-2-enoic acid.

Molecular Properties

Compound Name2-[(2-methylpropylamino)methyl]prop-2-enoic acid
PubChem CID103231045
Molecular FormulaC8H15NO2
Molecular Weight157.21 g/mol
Exact Mass157.11
IUPAC Name2-[(2-methylpropylamino)methyl]prop-2-enoic acid
SMILESC=C(CNCC(C)C)C(=O)O
InChIInChI=1S/C8H15NO2/c1-6(2)4-9-5-7(3)8(10)11/h6,9H,3-5H2,1-2H3,(H,10,11)
InChIKeyRMHJOWUNQZMRJW-UHFFFAOYSA-N
XLogP0.87
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.21
LogP ≤ 50.87
H-Bond Donors ≤ 52
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 2-[(2-methylpropylamino)methyl]prop-2-enoic acid?
The IUPAC name of 2-[(2-methylpropylamino)methyl]prop-2-enoic acid (CID 103231045) is 2-[(2-methylpropylamino)methyl]prop-2-enoic acid.
What is the SMILES notation for 2-[(2-methylpropylamino)methyl]prop-2-enoic acid?
The canonical SMILES for 2-[(2-methylpropylamino)methyl]prop-2-enoic acid is C=C(CNCC(C)C)C(=O)O.
What is the InChIKey of 2-[(2-methylpropylamino)methyl]prop-2-enoic acid?
The InChIKey is RMHJOWUNQZMRJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO2/c1-6(2)4-9-5-7(3)8(10)11/h6,9H,3-5H2,1-2H3,(H,10,11).
What are the key properties of 2-[(2-methylpropylamino)methyl]prop-2-enoic acid?
2-[(2-methylpropylamino)methyl]prop-2-enoic acid has a molecular weight of 157.21 g/mol, XLogP of 0.87, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methylpropylamino)methyl]prop-2-enoic acid is sourced from PubChem (CID 103231045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).