2-[[4-(dimethylamino)phenyl]methyl]prop-2-enal

C12H15NO — CID 118953189

IUPAC2-[[4-(dimethylamino)phenyl]methyl]prop-2-enal
SMILESC=C(C=O)Cc1ccc(N(C)C)cc1
InChIInChI=1S/C12H15NO/c1-10(9-14)8-11-4-6-12(7-5-11)13(2)3/h4-7,9H,1,8H2,2-3H3
InChIKeyYBPOHGBEPLTFGS-UHFFFAOYSA-N
MW189.26 g/mol
LogP2.05
Rot. Bonds4

About 2-[[4-(dimethylamino)phenyl]methyl]prop-2-enal

2-[[4-(dimethylamino)phenyl]methyl]prop-2-enal (PubChem CID 118953189) has the molecular formula C12H15NO and a molecular weight of 189.26 g/mol. Its IUPAC name is 2-[[4-(dimethylamino)phenyl]methyl]prop-2-enal.

Molecular Properties

Compound Name2-[[4-(dimethylamino)phenyl]methyl]prop-2-enal
PubChem CID118953189
Molecular FormulaC12H15NO
Molecular Weight189.26 g/mol
Exact Mass189.12
IUPAC Name2-[[4-(dimethylamino)phenyl]methyl]prop-2-enal
SMILESC=C(C=O)Cc1ccc(N(C)C)cc1
InChIInChI=1S/C12H15NO/c1-10(9-14)8-11-4-6-12(7-5-11)13(2)3/h4-7,9H,1,8H2,2-3H3
InChIKeyYBPOHGBEPLTFGS-UHFFFAOYSA-N
XLogP2.05
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.26
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-(2-bromoprop-2-enyl)-N,N-dimethylaniline
CID 24721880
2-[4-(dimethylamino)phenyl]acetaldehyde
CID 15114335
2-[4-[4-(dimethylamino)phenyl]phenyl]acetic acid
CID 39226143
4-[[4-(dimethylamino)phenyl]methyl]-N,N-dimethylaniline
CID 7567
4-methyl-N-[4-(2-methylidenebut-3-enyl)phenyl]-N-(4-methylphenyl)aniline
CID 59728644
4-[(2-chloroprop-2-enylamino)methyl]-N,N-dimethylaniline
CID 115574896
N-[[4-(dimethylamino)phenyl]methyl]prop-2-enamide
CID 61251310
2-hydroxyethyl 2-[4-(dimethylamino)phenyl]acetate
CID 139785604
N-(5-amino-1,3-thiazol-2-yl)-2-[4-(dimethylamino)phenyl]acetamide
CID 22678824
1-[4-(dimethylamino)phenyl]-2-[4-[4-[2-[4-(dimethylamino)phenyl]-2-oxoethyl]phenoxy]phenyl]ethanone
CID 149305974
[4-(dimethylamino)phenyl]methyl-λ2-stannane
CID 174712145
3-[4-(dimethylamino)phenyl]-2-methylideneheptanal
CID 118953161

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(dimethylamino)phenyl]methyl]prop-2-enal?
The IUPAC name of 2-[[4-(dimethylamino)phenyl]methyl]prop-2-enal (CID 118953189) is 2-[[4-(dimethylamino)phenyl]methyl]prop-2-enal.
What is the SMILES notation for 2-[[4-(dimethylamino)phenyl]methyl]prop-2-enal?
The canonical SMILES for 2-[[4-(dimethylamino)phenyl]methyl]prop-2-enal is C=C(C=O)Cc1ccc(N(C)C)cc1.
What is the InChIKey of 2-[[4-(dimethylamino)phenyl]methyl]prop-2-enal?
The InChIKey is YBPOHGBEPLTFGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO/c1-10(9-14)8-11-4-6-12(7-5-11)13(2)3/h4-7,9H,1,8H2,2-3H3.
What are the key properties of 2-[[4-(dimethylamino)phenyl]methyl]prop-2-enal?
2-[[4-(dimethylamino)phenyl]methyl]prop-2-enal has a molecular weight of 189.26 g/mol, XLogP of 2.05, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(dimethylamino)phenyl]methyl]prop-2-enal is sourced from PubChem (CID 118953189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).