3-(methylamino)propyl 2-methylidenebutanoate

C9H17NO2 — CID 87119767

IUPAC3-(methylamino)propyl 2-methylidenebutanoate
SMILESC=C(CC)C(=O)OCCCNC
InChIInChI=1S/C9H17NO2/c1-4-8(2)9(11)12-7-5-6-10-3/h10H,2,4-7H2,1,3H3
InChIKeyHEQPNBCRVIBZLP-UHFFFAOYSA-N
MW171.24 g/mol
LogP1.11
Rot. Bonds6

About 3-(methylamino)propyl 2-methylidenebutanoate

3-(methylamino)propyl 2-methylidenebutanoate (PubChem CID 87119767) has the molecular formula C9H17NO2 and a molecular weight of 171.24 g/mol. Its IUPAC name is 3-(methylamino)propyl 2-methylidenebutanoate.

Molecular Properties

Compound Name3-(methylamino)propyl 2-methylidenebutanoate
PubChem CID87119767
Molecular FormulaC9H17NO2
Molecular Weight171.24 g/mol
Exact Mass171.13
IUPAC Name3-(methylamino)propyl 2-methylidenebutanoate
SMILESC=C(CC)C(=O)OCCCNC
InChIInChI=1S/C9H17NO2/c1-4-8(2)9(11)12-7-5-6-10-3/h10H,2,4-7H2,1,3H3
InChIKeyHEQPNBCRVIBZLP-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'}

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Frequently Asked Questions

What is the IUPAC name of 3-(methylamino)propyl 2-methylidenebutanoate?
The IUPAC name of 3-(methylamino)propyl 2-methylidenebutanoate (CID 87119767) is 3-(methylamino)propyl 2-methylidenebutanoate.
What is the SMILES notation for 3-(methylamino)propyl 2-methylidenebutanoate?
The canonical SMILES for 3-(methylamino)propyl 2-methylidenebutanoate is C=C(CC)C(=O)OCCCNC.
What is the InChIKey of 3-(methylamino)propyl 2-methylidenebutanoate?
The InChIKey is HEQPNBCRVIBZLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO2/c1-4-8(2)9(11)12-7-5-6-10-3/h10H,2,4-7H2,1,3H3.
What are the key properties of 3-(methylamino)propyl 2-methylidenebutanoate?
3-(methylamino)propyl 2-methylidenebutanoate 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 3-(methylamino)propyl 2-methylidenebutanoate is sourced from PubChem (CID 87119767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).