(Z)-2-(3,4-dimethoxyphenyl)-3-(dimethylamino)prop-2-enal

C13H17NO3 — CID 12523502

IUPAC(Z)-2-(3,4-dimethoxyphenyl)-3-(dimethylamino)prop-2-enal
SMILESCOc1ccc(/C(C=O)=C/N(C)C)cc1OC
InChIInChI=1S/C13H17NO3/c1-14(2)8-11(9-15)10-5-6-12(16-3)13(7-10)17-4/h5-9H,1-4H3/b11-8+
InChIKeyPEUBLRZCVLVRLD-DHZHZOJOSA-N
MW235.28 g/mol
LogP1.81
Rot. Bonds5

About (Z)-2-(3,4-dimethoxyphenyl)-3-(dimethylamino)prop-2-enal

(Z)-2-(3,4-dimethoxyphenyl)-3-(dimethylamino)prop-2-enal (PubChem CID 12523502) has the molecular formula C13H17NO3 and a molecular weight of 235.28 g/mol. Its IUPAC name is (Z)-2-(3,4-dimethoxyphenyl)-3-(dimethylamino)prop-2-enal.

Molecular Properties

Compound Name(Z)-2-(3,4-dimethoxyphenyl)-3-(dimethylamino)prop-2-enal
PubChem CID12523502
Molecular FormulaC13H17NO3
Molecular Weight235.28 g/mol
Exact Mass235.12
IUPAC Name(Z)-2-(3,4-dimethoxyphenyl)-3-(dimethylamino)prop-2-enal
SMILESCOc1ccc(/C(C=O)=C/N(C)C)cc1OC
InChIInChI=1S/C13H17NO3/c1-14(2)8-11(9-15)10-5-6-12(16-3)13(7-10)17-4/h5-9H,1-4H3/b11-8+
InChIKeyPEUBLRZCVLVRLD-DHZHZOJOSA-N
XLogP1.81
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.28
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

(E)-2-(3,4-dimethoxybenzoyl)-3-(dimethylamino)prop-2-enenitrile
CID 14673985
(E)-1-(3,4-dimethoxyphenyl)-3-(dimethylamino)prop-2-en-1-one
CID 1481362
3,3-bis(3,4-dimethoxyphenyl)prop-2-enal
CID 14347231
(Z)-3-bromo-3-(3,4-dimethoxyphenyl)prop-2-enal
CID 167435362
(E)-2-(3,4-dimethoxyphenyl)-3-(4-methoxynaphthalen-1-yl)-N,N-dimethylprop-1-en-1-amine
CID 175786339
3,4-dimethoxybenzoic acid;methanol
CID 144580050
3,4-dimethoxy-N-sulfanylbenzamide
CID 71771275
(E)-3-chloro-2-(4-chlorophenyl)-3-(3,4-dimethoxyphenyl)prop-2-enal
CID 5386812
3-chloro-2-(3-fluoro-4-methoxyphenyl)prop-2-enal
CID 173375029
(Z)-3-(3,4-dimethoxyphenyl)-4-methylpent-2-enal
CID 10752162
4,4-bis(3,4-dimethoxyphenyl)but-3-en-2-one
CID 10154443
(1E,6E)-1,7-bis(3,4-dimethoxyphenyl)-4-(dimethylaminomethylidene)hepta-1,6-diene-3,5-dione
CID 25003728

Frequently Asked Questions

What is the IUPAC name of (Z)-2-(3,4-dimethoxyphenyl)-3-(dimethylamino)prop-2-enal?
The IUPAC name of (Z)-2-(3,4-dimethoxyphenyl)-3-(dimethylamino)prop-2-enal (CID 12523502) is (Z)-2-(3,4-dimethoxyphenyl)-3-(dimethylamino)prop-2-enal.
What is the SMILES notation for (Z)-2-(3,4-dimethoxyphenyl)-3-(dimethylamino)prop-2-enal?
The canonical SMILES for (Z)-2-(3,4-dimethoxyphenyl)-3-(dimethylamino)prop-2-enal is COc1ccc(/C(C=O)=C/N(C)C)cc1OC.
What is the InChIKey of (Z)-2-(3,4-dimethoxyphenyl)-3-(dimethylamino)prop-2-enal?
The InChIKey is PEUBLRZCVLVRLD-DHZHZOJOSA-N. The full InChI is InChI=1S/C13H17NO3/c1-14(2)8-11(9-15)10-5-6-12(16-3)13(7-10)17-4/h5-9H,1-4H3/b11-8+.
What are the key properties of (Z)-2-(3,4-dimethoxyphenyl)-3-(dimethylamino)prop-2-enal?
(Z)-2-(3,4-dimethoxyphenyl)-3-(dimethylamino)prop-2-enal has a molecular weight of 235.28 g/mol, XLogP of 1.81, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-(3,4-dimethoxyphenyl)-3-(dimethylamino)prop-2-enal is sourced from PubChem (CID 12523502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).