4-(methylamino)butyl 2-methylprop-2-enoate

C9H17NO2 — CID 54141081

IUPAC4-(methylamino)butyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCCCNC
InChIInChI=1S/C9H17NO2/c1-8(2)9(11)12-7-5-4-6-10-3/h10H,1,4-7H2,2-3H3
InChIKeyOBDPLAWUDYDGQG-UHFFFAOYSA-N
MW171.24 g/mol
LogP1.11
Rot. Bonds6

About 4-(methylamino)butyl 2-methylprop-2-enoate

4-(methylamino)butyl 2-methylprop-2-enoate (PubChem CID 54141081) has the molecular formula C9H17NO2 and a molecular weight of 171.24 g/mol. Its IUPAC name is 4-(methylamino)butyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name4-(methylamino)butyl 2-methylprop-2-enoate
PubChem CID54141081
Molecular FormulaC9H17NO2
Molecular Weight171.24 g/mol
Exact Mass171.13
IUPAC Name4-(methylamino)butyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCCCNC
InChIInChI=1S/C9H17NO2/c1-8(2)9(11)12-7-5-4-6-10-3/h10H,1,4-7H2,2-3H3
InChIKeyOBDPLAWUDYDGQG-UHFFFAOYSA-N
XLogP1.11
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.24
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 4-(methylamino)butyl 2-methylprop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(methylamino)butyl 2-methylprop-2-enoate?
The IUPAC name of 4-(methylamino)butyl 2-methylprop-2-enoate (CID 54141081) is 4-(methylamino)butyl 2-methylprop-2-enoate.
What is the SMILES notation for 4-(methylamino)butyl 2-methylprop-2-enoate?
The canonical SMILES for 4-(methylamino)butyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCCCNC.
What is the InChIKey of 4-(methylamino)butyl 2-methylprop-2-enoate?
The InChIKey is OBDPLAWUDYDGQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO2/c1-8(2)9(11)12-7-5-4-6-10-3/h10H,1,4-7H2,2-3H3.
What are the key properties of 4-(methylamino)butyl 2-methylprop-2-enoate?
4-(methylamino)butyl 2-methylprop-2-enoate has a molecular weight of 171.24 g/mol, XLogP of 1.11, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(methylamino)butyl 2-methylprop-2-enoate is sourced from PubChem (CID 54141081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).