(2Z)-2-(dimethylaminomethylidene)-4-phenylbutanal

C13H17NO — CID 125466026

IUPAC(2Z)-2-(dimethylaminomethylidene)-4-phenylbutanal
SMILESCN(C)/C=C(\C=O)CCc1ccccc1
InChIInChI=1S/C13H17NO/c1-14(2)10-13(11-15)9-8-12-6-4-3-5-7-12/h3-7,10-11H,8-9H2,1-2H3/b13-10-
InChIKeyNPRXTMXJBOWUJT-RAXLEYEMSA-N
MW203.28 g/mol
LogP2.26
Rot. Bonds5

About (2Z)-2-(dimethylaminomethylidene)-4-phenylbutanal

(2Z)-2-(dimethylaminomethylidene)-4-phenylbutanal (PubChem CID 125466026) has the molecular formula C13H17NO and a molecular weight of 203.28 g/mol. Its IUPAC name is (2Z)-2-(dimethylaminomethylidene)-4-phenylbutanal.

Molecular Properties

Compound Name(2Z)-2-(dimethylaminomethylidene)-4-phenylbutanal
PubChem CID125466026
Molecular FormulaC13H17NO
Molecular Weight203.28 g/mol
Exact Mass203.13
IUPAC Name(2Z)-2-(dimethylaminomethylidene)-4-phenylbutanal
SMILESCN(C)/C=C(\C=O)CCc1ccccc1
InChIInChI=1S/C13H17NO/c1-14(2)10-13(11-15)9-8-12-6-4-3-5-7-12/h3-7,10-11H,8-9H2,1-2H3/b13-10-
InChIKeyNPRXTMXJBOWUJT-RAXLEYEMSA-N
XLogP2.26
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.28
LogP ≤ 52.26
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

N-methyl-N-(2-oxo-4-phenylbutyl)formamide
CID 12608028
ethane;3-phenylpropanoyl chloride
CID 90742356
(E)-2-methylbut-2-enedioic acid;3-phenylpropanoic acid
CID 157241211
(E)-N,N-diethyl-2-(2-phenylethyl)but-2-enamide
CID 11322547
N-(2-bromopropyl)-N-methyl-3-phenylpropanamide
CID 80666025
lanthanum;3-phenylpropanoic acid
CID 174887955
N,N-dimethylmethanamine;2-phenylacetaldehyde
CID 87974312
N-chloro-N-methoxy-3-phenylpropanamide
CID 10443211
(2E)-5-methyl-7-phenylhepta-2,4-dienal
CID 158943727
(E)-2-benzyl-3-iodoprop-2-enal
CID 166527118
2,3-dioxo-5-phenylpentanoic acid
CID 54131380
4-phenylbutan-2-one;prop-1-ene
CID 166128425

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-(dimethylaminomethylidene)-4-phenylbutanal?
The IUPAC name of (2Z)-2-(dimethylaminomethylidene)-4-phenylbutanal (CID 125466026) is (2Z)-2-(dimethylaminomethylidene)-4-phenylbutanal.
What is the SMILES notation for (2Z)-2-(dimethylaminomethylidene)-4-phenylbutanal?
The canonical SMILES for (2Z)-2-(dimethylaminomethylidene)-4-phenylbutanal is CN(C)/C=C(\C=O)CCc1ccccc1.
What is the InChIKey of (2Z)-2-(dimethylaminomethylidene)-4-phenylbutanal?
The InChIKey is NPRXTMXJBOWUJT-RAXLEYEMSA-N. The full InChI is InChI=1S/C13H17NO/c1-14(2)10-13(11-15)9-8-12-6-4-3-5-7-12/h3-7,10-11H,8-9H2,1-2H3/b13-10-.
What are the key properties of (2Z)-2-(dimethylaminomethylidene)-4-phenylbutanal?
(2Z)-2-(dimethylaminomethylidene)-4-phenylbutanal has a molecular weight of 203.28 g/mol, XLogP of 2.26, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-(dimethylaminomethylidene)-4-phenylbutanal is sourced from PubChem (CID 125466026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).