(Z)-but-2-ene;4-[1-(dimethylamino)-2-(methylamino)ethyl]benzaldehyde;1-methylpyrrolidine

C21H37N3O — CID 145029221

IUPAC(Z)-but-2-ene;4-[1-(dimethylamino)-2-(methylamino)ethyl]benzaldehyde;1-methylpyrrolidine
SMILESC/C=C\C.CN1CCCC1.CNCC(c1ccc(C=O)cc1)N(C)C
InChIInChI=1S/C12H18N2O.C5H11N.C4H8/c1-13-8-12(14(2)3)11-6-4-10(9-15)5-7-11;1-6-4-2-3-5-6;1-3-4-2/h4-7,9,12-13H,8H2,1-3H3;2-5H2,1H3;3-4H,1-2H3/b;;4-3-
InChIKeyWCBIWVIMNUXAMC-PWIAZYAQSA-N
MW347.55 g/mol
LogP3.62
Rot. Bonds5

About (Z)-but-2-ene;4-[1-(dimethylamino)-2-(methylamino)ethyl]benzaldehyde;1-methylpyrrolidine

(Z)-but-2-ene;4-[1-(dimethylamino)-2-(methylamino)ethyl]benzaldehyde;1-methylpyrrolidine (PubChem CID 145029221) has the molecular formula C21H37N3O and a molecular weight of 347.55 g/mol. Its IUPAC name is (Z)-but-2-ene;4-[1-(dimethylamino)-2-(methylamino)ethyl]benzaldehyde;1-methylpyrrolidine.

Molecular Properties

Compound Name(Z)-but-2-ene;4-[1-(dimethylamino)-2-(methylamino)ethyl]benzaldehyde;1-methylpyrrolidine
PubChem CID145029221
Molecular FormulaC21H37N3O
Molecular Weight347.55 g/mol
Exact Mass347.29
IUPAC Name(Z)-but-2-ene;4-[1-(dimethylamino)-2-(methylamino)ethyl]benzaldehyde;1-methylpyrrolidine
SMILESC/C=C\C.CN1CCCC1.CNCC(c1ccc(C=O)cc1)N(C)C
InChIInChI=1S/C12H18N2O.C5H11N.C4H8/c1-13-8-12(14(2)3)11-6-4-10(9-15)5-7-11;1-6-4-2-3-5-6;1-3-4-2/h4-7,9,12-13H,8H2,1-3H3;2-5H2,1H3;3-4H,1-2H3/b;;4-3-
InChIKeyWCBIWVIMNUXAMC-PWIAZYAQSA-N
XLogP3.62
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.55
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N,N,N'-trimethyl-1-(4-propan-2-ylphenyl)ethane-1,2-diamine
CID 22692516
N,N'-dimethyl-N-(1-methylpiperidin-3-yl)-1-phenylethane-1,2-diamine
CID 55084951
4-[1-(dimethylamino)-2-(methylamino)ethyl]phenol
CID 105448262
acetaldehyde;1-methylpiperidine;pyridine-4-carbaldehyde
CID 143814025
1-[4-(benzenesulfonyl)phenyl]-N,N,N'-trimethylethane-1,2-diamine
CID 145029124
N,N-dimethyl-N'-(1-methylazepan-4-yl)-1-phenylethane-1,2-diamine
CID 65071440
2-(methylamino)-1-[4-[methyl-(1-methylpiperidin-4-yl)amino]phenyl]ethanol
CID 83971897
N,N'-dimethyl-N-[(1-methylpyrrolidin-2-yl)methyl]-1-phenylethane-1,2-diamine
CID 79313149
propan-2-yl 4-[1-(dimethylamino)-2-(methylamino)ethyl]benzoate
CID 145029330
(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methoxy-N-methylethanamine;1-methylpyrrolidine
CID 153357451
N,N-dimethyl-2-(4-methylpiperazin-1-yl)-1-phenylethanamine
CID 143114177
4-[(1R)-1-hydrazinylethyl]benzaldehyde
CID 89028166

Frequently Asked Questions

What is the IUPAC name of (Z)-but-2-ene;4-[1-(dimethylamino)-2-(methylamino)ethyl]benzaldehyde;1-methylpyrrolidine?
The IUPAC name of (Z)-but-2-ene;4-[1-(dimethylamino)-2-(methylamino)ethyl]benzaldehyde;1-methylpyrrolidine (CID 145029221) is (Z)-but-2-ene;4-[1-(dimethylamino)-2-(methylamino)ethyl]benzaldehyde;1-methylpyrrolidine.
What is the SMILES notation for (Z)-but-2-ene;4-[1-(dimethylamino)-2-(methylamino)ethyl]benzaldehyde;1-methylpyrrolidine?
The canonical SMILES for (Z)-but-2-ene;4-[1-(dimethylamino)-2-(methylamino)ethyl]benzaldehyde;1-methylpyrrolidine is C/C=C\C.CN1CCCC1.CNCC(c1ccc(C=O)cc1)N(C)C.
What is the InChIKey of (Z)-but-2-ene;4-[1-(dimethylamino)-2-(methylamino)ethyl]benzaldehyde;1-methylpyrrolidine?
The InChIKey is WCBIWVIMNUXAMC-PWIAZYAQSA-N. The full InChI is InChI=1S/C12H18N2O.C5H11N.C4H8/c1-13-8-12(14(2)3)11-6-4-10(9-15)5-7-11;1-6-4-2-3-5-6;1-3-4-2/h4-7,9,12-13H,8H2,1-3H3;2-5H2,1H3;3-4H,1-2H3/b;;4-3-.
What are the key properties of (Z)-but-2-ene;4-[1-(dimethylamino)-2-(methylamino)ethyl]benzaldehyde;1-methylpyrrolidine?
(Z)-but-2-ene;4-[1-(dimethylamino)-2-(methylamino)ethyl]benzaldehyde;1-methylpyrrolidine has a molecular weight of 347.55 g/mol, XLogP of 3.62, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-but-2-ene;4-[1-(dimethylamino)-2-(methylamino)ethyl]benzaldehyde;1-methylpyrrolidine is sourced from PubChem (CID 145029221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).