(Z)-3-[[4-(2-cyclopropylethoxy)-3-methylbutyl]amino]prop-2-enal

C13H23NO2 — CID 170094608

IUPAC(Z)-3-[[4-(2-cyclopropylethoxy)-3-methylbutyl]amino]prop-2-enal
SMILESCC(CCN/C=C\C=O)COCCC1CC1
InChIInChI=1S/C13H23NO2/c1-12(5-8-14-7-2-9-15)11-16-10-6-13-3-4-13/h2,7,9,12-14H,3-6,8,10-11H2,1H3/b7-2-
InChIKeyGTEQUOCENUFGCS-UQCOIBPSSA-N
MW225.33 g/mol
LogP2.13
Rot. Bonds10

About (Z)-3-[[4-(2-cyclopropylethoxy)-3-methylbutyl]amino]prop-2-enal

(Z)-3-[[4-(2-cyclopropylethoxy)-3-methylbutyl]amino]prop-2-enal (PubChem CID 170094608) has the molecular formula C13H23NO2 and a molecular weight of 225.33 g/mol. Its IUPAC name is (Z)-3-[[4-(2-cyclopropylethoxy)-3-methylbutyl]amino]prop-2-enal.

Molecular Properties

Compound Name(Z)-3-[[4-(2-cyclopropylethoxy)-3-methylbutyl]amino]prop-2-enal
PubChem CID170094608
Molecular FormulaC13H23NO2
Molecular Weight225.33 g/mol
Exact Mass225.17
IUPAC Name(Z)-3-[[4-(2-cyclopropylethoxy)-3-methylbutyl]amino]prop-2-enal
SMILESCC(CCN/C=C\C=O)COCCC1CC1
InChIInChI=1S/C13H23NO2/c1-12(5-8-14-7-2-9-15)11-16-10-6-13-3-4-13/h2,7,9,12-14H,3-6,8,10-11H2,1H3/b7-2-
InChIKeyGTEQUOCENUFGCS-UQCOIBPSSA-N
XLogP2.13
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.33
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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 (Z)-3-[[4-(2-cyclopropylethoxy)-3-methylbutyl]amino]prop-2-enal?
The IUPAC name of (Z)-3-[[4-(2-cyclopropylethoxy)-3-methylbutyl]amino]prop-2-enal (CID 170094608) is (Z)-3-[[4-(2-cyclopropylethoxy)-3-methylbutyl]amino]prop-2-enal.
What is the SMILES notation for (Z)-3-[[4-(2-cyclopropylethoxy)-3-methylbutyl]amino]prop-2-enal?
The canonical SMILES for (Z)-3-[[4-(2-cyclopropylethoxy)-3-methylbutyl]amino]prop-2-enal is CC(CCN/C=C\C=O)COCCC1CC1.
What is the InChIKey of (Z)-3-[[4-(2-cyclopropylethoxy)-3-methylbutyl]amino]prop-2-enal?
The InChIKey is GTEQUOCENUFGCS-UQCOIBPSSA-N. The full InChI is InChI=1S/C13H23NO2/c1-12(5-8-14-7-2-9-15)11-16-10-6-13-3-4-13/h2,7,9,12-14H,3-6,8,10-11H2,1H3/b7-2-.
What are the key properties of (Z)-3-[[4-(2-cyclopropylethoxy)-3-methylbutyl]amino]prop-2-enal?
(Z)-3-[[4-(2-cyclopropylethoxy)-3-methylbutyl]amino]prop-2-enal has a molecular weight of 225.33 g/mol, XLogP of 2.13, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[[4-(2-cyclopropylethoxy)-3-methylbutyl]amino]prop-2-enal is sourced from PubChem (CID 170094608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).