(Z)-3-(dimethylamino)-2-[2-(N,3,4-trimethylanilino)phenyl]but-2-enal

C21H26N2O — CID 143850044

IUPAC(Z)-3-(dimethylamino)-2-[2-(N,3,4-trimethylanilino)phenyl]but-2-enal
SMILESC/C(=C(/C=O)c1ccccc1N(C)c1ccc(C)c(C)c1)N(C)C
InChIInChI=1S/C21H26N2O/c1-15-11-12-18(13-16(15)2)23(6)21-10-8-7-9-19(21)20(14-24)17(3)22(4)5/h7-14H,1-6H3/b20-17+
InChIKeyXBMBIGMZHKHHHW-LVZFUZTISA-N
MW322.45 g/mol
LogP4.56
Rot. Bonds5

About (Z)-3-(dimethylamino)-2-[2-(N,3,4-trimethylanilino)phenyl]but-2-enal

(Z)-3-(dimethylamino)-2-[2-(N,3,4-trimethylanilino)phenyl]but-2-enal (PubChem CID 143850044) has the molecular formula C21H26N2O and a molecular weight of 322.45 g/mol. Its IUPAC name is (Z)-3-(dimethylamino)-2-[2-(N,3,4-trimethylanilino)phenyl]but-2-enal.

Molecular Properties

Compound Name(Z)-3-(dimethylamino)-2-[2-(N,3,4-trimethylanilino)phenyl]but-2-enal
PubChem CID143850044
Molecular FormulaC21H26N2O
Molecular Weight322.45 g/mol
Exact Mass322.20
IUPAC Name(Z)-3-(dimethylamino)-2-[2-(N,3,4-trimethylanilino)phenyl]but-2-enal
SMILESC/C(=C(/C=O)c1ccccc1N(C)c1ccc(C)c(C)c1)N(C)C
InChIInChI=1S/C21H26N2O/c1-15-11-12-18(13-16(15)2)23(6)21-10-8-7-9-19(21)20(14-24)17(3)22(4)5/h7-14H,1-6H3/b20-17+
InChIKeyXBMBIGMZHKHHHW-LVZFUZTISA-N
XLogP4.56
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.45
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-(3,4-dimethylphenyl)-N-methylnaphthalen-2-amine
CID 163968622
3-(N,3,4-trimethylanilino)benzoic acid
CID 117029291
4-(N,2-dimethylanilino)-2-fluorobenzoic acid
CID 113319816
N,N,3,4-tetramethylaniline
CID 12595466
2-methyl-4-(N-methylanilino)benzoic acid
CID 62136290
(2Z,3Z)-3-[(3,4-dimethylphenyl)-methylhydrazinylidene]-2-hydrazinylidenebutanal
CID 166737206
[2-(N-(3,4-dimethylphenyl)-3,4-dimethylanilino)phenyl]methanol
CID 155273417
[2-(N-(3,4-dimethylphenyl)-3,4-dimethylanilino)phenyl]methyl prop-2-enoate
CID 155273416
3-N-(3,4-dimethylphenyl)-1-N,3-N-dimethylbenzene-1,3-diamine
CID 117028936
N-(3,4-dimethylphenyl)-N-methyl-3-oxobutanamide
CID 115176241
methyl 2-oxo-2-(N,3,4-trimethylanilino)acetate
CID 115142233
N-(3,4-dimethylphenyl)-N-methylnitrous amide
CID 122378533

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(dimethylamino)-2-[2-(N,3,4-trimethylanilino)phenyl]but-2-enal?
The IUPAC name of (Z)-3-(dimethylamino)-2-[2-(N,3,4-trimethylanilino)phenyl]but-2-enal (CID 143850044) is (Z)-3-(dimethylamino)-2-[2-(N,3,4-trimethylanilino)phenyl]but-2-enal.
What is the SMILES notation for (Z)-3-(dimethylamino)-2-[2-(N,3,4-trimethylanilino)phenyl]but-2-enal?
The canonical SMILES for (Z)-3-(dimethylamino)-2-[2-(N,3,4-trimethylanilino)phenyl]but-2-enal is C/C(=C(/C=O)c1ccccc1N(C)c1ccc(C)c(C)c1)N(C)C.
What is the InChIKey of (Z)-3-(dimethylamino)-2-[2-(N,3,4-trimethylanilino)phenyl]but-2-enal?
The InChIKey is XBMBIGMZHKHHHW-LVZFUZTISA-N. The full InChI is InChI=1S/C21H26N2O/c1-15-11-12-18(13-16(15)2)23(6)21-10-8-7-9-19(21)20(14-24)17(3)22(4)5/h7-14H,1-6H3/b20-17+.
What are the key properties of (Z)-3-(dimethylamino)-2-[2-(N,3,4-trimethylanilino)phenyl]but-2-enal?
(Z)-3-(dimethylamino)-2-[2-(N,3,4-trimethylanilino)phenyl]but-2-enal has a molecular weight of 322.45 g/mol, XLogP of 4.56, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(dimethylamino)-2-[2-(N,3,4-trimethylanilino)phenyl]but-2-enal is sourced from PubChem (CID 143850044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).