(Z)-2-[3-(5-chloro-2-ethoxyphenyl)-2,2-dimethylpropyl]-3-(methylamino)pent-2-enedial

C19H26ClNO3 — CID 144906242

IUPAC(Z)-2-[3-(5-chloro-2-ethoxyphenyl)-2,2-dimethylpropyl]-3-(methylamino)pent-2-enedial
SMILESCCOc1ccc(Cl)cc1CC(C)(C)C/C(C=O)=C(\CC=O)NC
InChIInChI=1S/C19H26ClNO3/c1-5-24-18-7-6-16(20)10-14(18)11-19(2,3)12-15(13-23)17(21-4)8-9-22/h6-7,9-10,13,21H,5,8,11-12H2,1-4H3/b17-15-
InChIKeyAPLVYESDMSGEIH-ICFOKQHNSA-N
MW351.87 g/mol
LogP3.96
Rot. Bonds10

About (Z)-2-[3-(5-chloro-2-ethoxyphenyl)-2,2-dimethylpropyl]-3-(methylamino)pent-2-enedial

(Z)-2-[3-(5-chloro-2-ethoxyphenyl)-2,2-dimethylpropyl]-3-(methylamino)pent-2-enedial (PubChem CID 144906242) has the molecular formula C19H26ClNO3 and a molecular weight of 351.87 g/mol. Its IUPAC name is (Z)-2-[3-(5-chloro-2-ethoxyphenyl)-2,2-dimethylpropyl]-3-(methylamino)pent-2-enedial.

Molecular Properties

Compound Name(Z)-2-[3-(5-chloro-2-ethoxyphenyl)-2,2-dimethylpropyl]-3-(methylamino)pent-2-enedial
PubChem CID144906242
Molecular FormulaC19H26ClNO3
Molecular Weight351.87 g/mol
Exact Mass351.16
IUPAC Name(Z)-2-[3-(5-chloro-2-ethoxyphenyl)-2,2-dimethylpropyl]-3-(methylamino)pent-2-enedial
SMILESCCOc1ccc(Cl)cc1CC(C)(C)C/C(C=O)=C(\CC=O)NC
InChIInChI=1S/C19H26ClNO3/c1-5-24-18-7-6-16(20)10-14(18)11-19(2,3)12-15(13-23)17(21-4)8-9-22/h6-7,9-10,13,21H,5,8,11-12H2,1-4H3/b17-15-
InChIKeyAPLVYESDMSGEIH-ICFOKQHNSA-N
XLogP3.96
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.87
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

4-[(5-chloro-2-ethoxyphenyl)methylamino]-3,3-dimethyl-N-[(E)-3-(methylamino)-1-oxobut-2-en-2-yl]butanamide
CID 144906134
4-(5-chloro-2-methoxyphenyl)-N-ethyl-3,3-dimethylbutan-1-amine
CID 81023645
2-(5-chloro-2-ethoxyphenyl)-N-methylethanamine
CID 82550128
2,4-dichloro-1-ethoxybenzene;formic acid
CID 145046183
4-chloro-1-ethoxy-2-prop-2-enylbenzene
CID 91657308
3-(5-chloro-2-ethoxyphenyl)propanoyl chloride
CID 82041837
3-amino-N-(5-chloro-2-ethoxyphenyl)-3-methylbutanamide
CID 64683487
4-[(5-chloro-2-ethoxyphenyl)methylamino]-3,3-dimethyl-N-[(E)-4-methyl-3-(methylamino)-1-oxohex-2-en-2-yl]butanamide;N-methylaniline
CID 144906151
4-chloro-2-[[5-chloro-2-(2,2-dimethylbutoxy)phenyl]methyl]-1-(2,2-dimethylbutoxy)benzene
CID 20738749
N-[(5-chloro-2-ethoxyphenyl)methyl]-1-phenylmethanamine
CID 4717131
(5-chloro-2-ethoxyphenyl)methyl-(2,4,4-trimethylpentan-2-yl)azanium
CID 8618266
1-[4-chloro-2-(ethylaminomethyl)phenoxy]-2,3-dimethylbutan-2-ol
CID 114491618

Frequently Asked Questions

What is the IUPAC name of (Z)-2-[3-(5-chloro-2-ethoxyphenyl)-2,2-dimethylpropyl]-3-(methylamino)pent-2-enedial?
The IUPAC name of (Z)-2-[3-(5-chloro-2-ethoxyphenyl)-2,2-dimethylpropyl]-3-(methylamino)pent-2-enedial (CID 144906242) is (Z)-2-[3-(5-chloro-2-ethoxyphenyl)-2,2-dimethylpropyl]-3-(methylamino)pent-2-enedial.
What is the SMILES notation for (Z)-2-[3-(5-chloro-2-ethoxyphenyl)-2,2-dimethylpropyl]-3-(methylamino)pent-2-enedial?
The canonical SMILES for (Z)-2-[3-(5-chloro-2-ethoxyphenyl)-2,2-dimethylpropyl]-3-(methylamino)pent-2-enedial is CCOc1ccc(Cl)cc1CC(C)(C)C/C(C=O)=C(\CC=O)NC.
What is the InChIKey of (Z)-2-[3-(5-chloro-2-ethoxyphenyl)-2,2-dimethylpropyl]-3-(methylamino)pent-2-enedial?
The InChIKey is APLVYESDMSGEIH-ICFOKQHNSA-N. The full InChI is InChI=1S/C19H26ClNO3/c1-5-24-18-7-6-16(20)10-14(18)11-19(2,3)12-15(13-23)17(21-4)8-9-22/h6-7,9-10,13,21H,5,8,11-12H2,1-4H3/b17-15-.
What are the key properties of (Z)-2-[3-(5-chloro-2-ethoxyphenyl)-2,2-dimethylpropyl]-3-(methylamino)pent-2-enedial?
(Z)-2-[3-(5-chloro-2-ethoxyphenyl)-2,2-dimethylpropyl]-3-(methylamino)pent-2-enedial has a molecular weight of 351.87 g/mol, XLogP of 3.96, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-[3-(5-chloro-2-ethoxyphenyl)-2,2-dimethylpropyl]-3-(methylamino)pent-2-enedial is sourced from PubChem (CID 144906242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).