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

C9H17NO2 — CID 22995080

IUPAC1-(methylamino)butyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(CCC)NC
InChIInChI=1S/C9H17NO2/c1-5-6-8(10-4)12-9(11)7(2)3/h8,10H,2,5-6H2,1,3-4H3
InChIKeyKBJJLGWOUVPKIK-UHFFFAOYSA-N
MW171.24 g/mol
LogP1.45
Rot. Bonds5

About 1-(methylamino)butyl 2-methylprop-2-enoate

1-(methylamino)butyl 2-methylprop-2-enoate (PubChem CID 22995080) has the molecular formula C9H17NO2 and a molecular weight of 171.24 g/mol. Its IUPAC name is 1-(methylamino)butyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name1-(methylamino)butyl 2-methylprop-2-enoate
PubChem CID22995080
Molecular FormulaC9H17NO2
Molecular Weight171.24 g/mol
Exact Mass171.13
IUPAC Name1-(methylamino)butyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(CCC)NC
InChIInChI=1S/C9H17NO2/c1-5-6-8(10-4)12-9(11)7(2)3/h8,10H,2,5-6H2,1,3-4H3
InChIKeyKBJJLGWOUVPKIK-UHFFFAOYSA-N
XLogP1.45
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.24
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(methylamino)butyl 2-methylprop-2-enoate?
The IUPAC name of 1-(methylamino)butyl 2-methylprop-2-enoate (CID 22995080) is 1-(methylamino)butyl 2-methylprop-2-enoate.
What is the SMILES notation for 1-(methylamino)butyl 2-methylprop-2-enoate?
The canonical SMILES for 1-(methylamino)butyl 2-methylprop-2-enoate is C=C(C)C(=O)OC(CCC)NC.
What is the InChIKey of 1-(methylamino)butyl 2-methylprop-2-enoate?
The InChIKey is KBJJLGWOUVPKIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO2/c1-5-6-8(10-4)12-9(11)7(2)3/h8,10H,2,5-6H2,1,3-4H3.
What are the key properties of 1-(methylamino)butyl 2-methylprop-2-enoate?
1-(methylamino)butyl 2-methylprop-2-enoate has a molecular weight of 171.24 g/mol, XLogP of 1.45, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(methylamino)butyl 2-methylprop-2-enoate is sourced from PubChem (CID 22995080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).