(E)-3-[4-[4-(methylamino)but-1-enyl]phenyl]prop-2-enal

C14H17NO — CID 170496048

IUPAC(E)-3-[4-[4-(methylamino)but-1-enyl]phenyl]prop-2-enal
SMILESCNCCC=Cc1ccc(/C=C/C=O)cc1
InChIInChI=1S/C14H17NO/c1-15-11-3-2-5-13-7-9-14(10-8-13)6-4-12-16/h2,4-10,12,15H,3,11H2,1H3/b5-2?,6-4+
InChIKeyHTCUCUUJHFYMFL-CGPQTBSYSA-N
MW215.30 g/mol
LogP2.52
Rot. Bonds6

About (E)-3-[4-[4-(methylamino)but-1-enyl]phenyl]prop-2-enal

(E)-3-[4-[4-(methylamino)but-1-enyl]phenyl]prop-2-enal (PubChem CID 170496048) has the molecular formula C14H17NO and a molecular weight of 215.30 g/mol. Its IUPAC name is (E)-3-[4-[4-(methylamino)but-1-enyl]phenyl]prop-2-enal.

Molecular Properties

Compound Name(E)-3-[4-[4-(methylamino)but-1-enyl]phenyl]prop-2-enal
PubChem CID170496048
Molecular FormulaC14H17NO
Molecular Weight215.30 g/mol
Exact Mass215.13
IUPAC Name(E)-3-[4-[4-(methylamino)but-1-enyl]phenyl]prop-2-enal
SMILESCNCCC=Cc1ccc(/C=C/C=O)cc1
InChIInChI=1S/C14H17NO/c1-15-11-3-2-5-13-7-9-14(10-8-13)6-4-12-16/h2,4-10,12,15H,3,11H2,1H3/b5-2?,6-4+
InChIKeyHTCUCUUJHFYMFL-CGPQTBSYSA-N
XLogP2.52
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.30
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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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Related Compounds

4-[(Z)-4-(methylamino)but-1-enyl]phenol
CID 117268085
3-[4-[2-(methylamino)ethoxy]phenyl]prop-2-enal
CID 140994421
4-[4-(aminomethyl)phenyl]-N-methylbut-3-en-1-amine
CID 170495473
4-(4-ethoxyphenyl)-N-methylbut-3-en-1-amine
CID 79593374
1-[4-[4-(methylamino)but-1-enyl]phenyl]pyrrole-2,5-dione
CID 170496696
tert-butyl 4-[4-(methylamino)but-1-enyl]benzoate
CID 170496655
ethyl 4-[4-(methylamino)but-1-enyl]benzoate
CID 170496854
N-methyl-4-(6-methyl-3-pyridinyl)but-3-en-1-amine
CID 54149645
(E)-3-[4-[(1E,3E,5E)-6-[4-[(E)-3-oxoprop-1-enyl]phenyl]hexa-1,3,5-trienyl]phenyl]prop-2-enal
CID 10427370
5-[4-(methylamino)but-1-enyl]pyridine-2-carboxylic acid
CID 170495822
2,6-difluoro-4-[4-(methylamino)but-1-enyl]benzaldehyde
CID 170496067
4-[4-(methylamino)but-1-enyl]-2-nitrobenzaldehyde
CID 170496424

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[4-(methylamino)but-1-enyl]phenyl]prop-2-enal?
The IUPAC name of (E)-3-[4-[4-(methylamino)but-1-enyl]phenyl]prop-2-enal (CID 170496048) is (E)-3-[4-[4-(methylamino)but-1-enyl]phenyl]prop-2-enal.
What is the SMILES notation for (E)-3-[4-[4-(methylamino)but-1-enyl]phenyl]prop-2-enal?
The canonical SMILES for (E)-3-[4-[4-(methylamino)but-1-enyl]phenyl]prop-2-enal is CNCCC=Cc1ccc(/C=C/C=O)cc1.
What is the InChIKey of (E)-3-[4-[4-(methylamino)but-1-enyl]phenyl]prop-2-enal?
The InChIKey is HTCUCUUJHFYMFL-CGPQTBSYSA-N. The full InChI is InChI=1S/C14H17NO/c1-15-11-3-2-5-13-7-9-14(10-8-13)6-4-12-16/h2,4-10,12,15H,3,11H2,1H3/b5-2?,6-4+.
What are the key properties of (E)-3-[4-[4-(methylamino)but-1-enyl]phenyl]prop-2-enal?
(E)-3-[4-[4-(methylamino)but-1-enyl]phenyl]prop-2-enal has a molecular weight of 215.30 g/mol, XLogP of 2.52, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[4-(methylamino)but-1-enyl]phenyl]prop-2-enal is sourced from PubChem (CID 170496048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).