4-(4-aminobut-1-enyl)-2-methoxybenzaldehyde

C12H15NO2 — CID 170487189

IUPAC4-(4-aminobut-1-enyl)-2-methoxybenzaldehyde
SMILESCOc1cc(C=CCCN)ccc1C=O
InChIInChI=1S/C12H15NO2/c1-15-12-8-10(4-2-3-7-13)5-6-11(12)9-14/h2,4-6,8-9H,3,7,13H2,1H3
InChIKeyFTIOCFSTFHJOEL-UHFFFAOYSA-N
MW205.26 g/mol
LogP1.87
Rot. Bonds5

About 4-(4-aminobut-1-enyl)-2-methoxybenzaldehyde

4-(4-aminobut-1-enyl)-2-methoxybenzaldehyde (PubChem CID 170487189) has the molecular formula C12H15NO2 and a molecular weight of 205.26 g/mol. Its IUPAC name is 4-(4-aminobut-1-enyl)-2-methoxybenzaldehyde.

Molecular Properties

Compound Name4-(4-aminobut-1-enyl)-2-methoxybenzaldehyde
PubChem CID170487189
Molecular FormulaC12H15NO2
Molecular Weight205.26 g/mol
Exact Mass205.11
IUPAC Name4-(4-aminobut-1-enyl)-2-methoxybenzaldehyde
SMILESCOc1cc(C=CCCN)ccc1C=O
InChIInChI=1S/C12H15NO2/c1-15-12-8-10(4-2-3-7-13)5-6-11(12)9-14/h2,4-6,8-9H,3,7,13H2,1H3
InChIKeyFTIOCFSTFHJOEL-UHFFFAOYSA-N
XLogP1.87
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.26
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(3-bromoprop-1-enyl)-2-methoxybenzaldehyde
CID 169475725
4-(4-ethoxy-3-methoxyphenyl)but-3-en-1-amine
CID 76996860
(E)-4-[3-(difluoromethoxy)-4-methoxyphenyl]but-3-en-1-amine
CID 63970735
4-[4-(difluoromethoxy)-3-methoxyphenyl]but-3-en-1-amine
CID 76996810
5-(4-chlorobut-1-enyl)-2-methoxybenzaldehyde
CID 170499390
5-(4-aminobut-1-enyl)-2-methoxybenzonitrile
CID 170487372
4-(4-aminobut-1-enyl)benzaldehyde
CID 170486569
4-[(E)-3,6-dioxohept-1-enyl]-2-methoxybenzaldehyde
CID 126550662
4-(3-formyl-4-methoxyphenyl)but-3-enenitrile
CID 170799939
1-[3-(4-aminobut-1-enyl)-4-methoxyphenyl]ethanone
CID 170487445
(E)-4-(3,4-dimethoxyphenyl)but-3-enal
CID 87333792
1,2-dimethoxy-4-[(E)-pent-1-enyl]benzene
CID 12892889

Frequently Asked Questions

What is the IUPAC name of 4-(4-aminobut-1-enyl)-2-methoxybenzaldehyde?
The IUPAC name of 4-(4-aminobut-1-enyl)-2-methoxybenzaldehyde (CID 170487189) is 4-(4-aminobut-1-enyl)-2-methoxybenzaldehyde.
What is the SMILES notation for 4-(4-aminobut-1-enyl)-2-methoxybenzaldehyde?
The canonical SMILES for 4-(4-aminobut-1-enyl)-2-methoxybenzaldehyde is COc1cc(C=CCCN)ccc1C=O.
What is the InChIKey of 4-(4-aminobut-1-enyl)-2-methoxybenzaldehyde?
The InChIKey is FTIOCFSTFHJOEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO2/c1-15-12-8-10(4-2-3-7-13)5-6-11(12)9-14/h2,4-6,8-9H,3,7,13H2,1H3.
What are the key properties of 4-(4-aminobut-1-enyl)-2-methoxybenzaldehyde?
4-(4-aminobut-1-enyl)-2-methoxybenzaldehyde has a molecular weight of 205.26 g/mol, XLogP of 1.87, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-aminobut-1-enyl)-2-methoxybenzaldehyde is sourced from PubChem (CID 170487189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).