2-[(1-ethylpyrrolidin-3-yl)methyl]prop-2-enal

C10H17NO — CID 117266759

IUPAC2-[(1-ethylpyrrolidin-3-yl)methyl]prop-2-enal
SMILESC=C(C=O)CC1CCN(CC)C1
InChIInChI=1S/C10H17NO/c1-3-11-5-4-10(7-11)6-9(2)8-12/h8,10H,2-7H2,1H3
InChIKeyKTQVGXLAHGDSMT-UHFFFAOYSA-N
MW167.25 g/mol
LogP1.47
Rot. Bonds4

About 2-[(1-ethylpyrrolidin-3-yl)methyl]prop-2-enal

2-[(1-ethylpyrrolidin-3-yl)methyl]prop-2-enal (PubChem CID 117266759) has the molecular formula C10H17NO and a molecular weight of 167.25 g/mol. Its IUPAC name is 2-[(1-ethylpyrrolidin-3-yl)methyl]prop-2-enal.

Molecular Properties

Compound Name2-[(1-ethylpyrrolidin-3-yl)methyl]prop-2-enal
PubChem CID117266759
Molecular FormulaC10H17NO
Molecular Weight167.25 g/mol
Exact Mass167.13
IUPAC Name2-[(1-ethylpyrrolidin-3-yl)methyl]prop-2-enal
SMILESC=C(C=O)CC1CCN(CC)C1
InChIInChI=1S/C10H17NO/c1-3-11-5-4-10(7-11)6-9(2)8-12/h8,10H,2-7H2,1H3
InChIKeyKTQVGXLAHGDSMT-UHFFFAOYSA-N
XLogP1.47
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.25
LogP ≤ 51.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(1-Methylpyrrolidin-3-yl)prop-2-enal
CID 117266744
2-(1-Ethylpyrrolidin-3-yl)prop-2-enal
CID 117266745
2-(1-Propan-2-ylpyrrolidin-3-yl)prop-2-enal
CID 117266746
2-(1-Ethylpiperidin-4-yl)prop-2-enal
CID 117266752
2-(Pyrrolidin-3-ylmethyl)prop-2-enal
CID 117266757
2-[(1-Methylpyrrolidin-3-yl)methyl]prop-2-enal
CID 117266758
2-[(1-Propan-2-ylpyrrolidin-3-yl)methyl]prop-2-enal
CID 117266760
2-[(1-Methylpiperidin-4-yl)methyl]prop-2-enal
CID 117266765
2-[(1-Ethylpiperidin-4-yl)methyl]prop-2-enal
CID 117266766
2-[(1-Propan-2-ylpiperidin-4-yl)methyl]prop-2-enal
CID 117266767
2-(1-Methylpiperidin-3-yl)prop-2-enal
CID 117266772
2-(1-Ethylpiperidin-3-yl)prop-2-enal
CID 117266773

Frequently Asked Questions

What is the IUPAC name of 2-[(1-ethylpyrrolidin-3-yl)methyl]prop-2-enal?
The IUPAC name of 2-[(1-ethylpyrrolidin-3-yl)methyl]prop-2-enal (CID 117266759) is 2-[(1-ethylpyrrolidin-3-yl)methyl]prop-2-enal.
What is the SMILES notation for 2-[(1-ethylpyrrolidin-3-yl)methyl]prop-2-enal?
The canonical SMILES for 2-[(1-ethylpyrrolidin-3-yl)methyl]prop-2-enal is C=C(C=O)CC1CCN(CC)C1.
What is the InChIKey of 2-[(1-ethylpyrrolidin-3-yl)methyl]prop-2-enal?
The InChIKey is KTQVGXLAHGDSMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO/c1-3-11-5-4-10(7-11)6-9(2)8-12/h8,10H,2-7H2,1H3.
What are the key properties of 2-[(1-ethylpyrrolidin-3-yl)methyl]prop-2-enal?
2-[(1-ethylpyrrolidin-3-yl)methyl]prop-2-enal has a molecular weight of 167.25 g/mol, XLogP of 1.47, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-ethylpyrrolidin-3-yl)methyl]prop-2-enal is sourced from PubChem (CID 117266759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).