1-(3,5-dimethoxyphenyl)-3-(3,3-dimethylbutan-2-ylideneamino)propan-2-one

C17H25NO3 — CID 148900845

IUPAC1-(3,5-dimethoxyphenyl)-3-(3,3-dimethylbutan-2-ylideneamino)propan-2-one
SMILESCOc1cc(CC(=O)C/N=C(\C)C(C)(C)C)cc(OC)c1
InChIInChI=1S/C17H25NO3/c1-12(17(2,3)4)18-11-14(19)7-13-8-15(20-5)10-16(9-13)21-6/h8-10H,7,11H2,1-6H3/b18-12+
InChIKeyPGTLHGWSLJUXHJ-LDADJPATSA-N
MW291.39 g/mol
LogP3.32
Rot. Bonds6

About 1-(3,5-dimethoxyphenyl)-3-(3,3-dimethylbutan-2-ylideneamino)propan-2-one

1-(3,5-dimethoxyphenyl)-3-(3,3-dimethylbutan-2-ylideneamino)propan-2-one (PubChem CID 148900845) has the molecular formula C17H25NO3 and a molecular weight of 291.39 g/mol. Its IUPAC name is 1-(3,5-dimethoxyphenyl)-3-(3,3-dimethylbutan-2-ylideneamino)propan-2-one.

Molecular Properties

Compound Name1-(3,5-dimethoxyphenyl)-3-(3,3-dimethylbutan-2-ylideneamino)propan-2-one
PubChem CID148900845
Molecular FormulaC17H25NO3
Molecular Weight291.39 g/mol
Exact Mass291.18
IUPAC Name1-(3,5-dimethoxyphenyl)-3-(3,3-dimethylbutan-2-ylideneamino)propan-2-one
SMILESCOc1cc(CC(=O)C/N=C(\C)C(C)(C)C)cc(OC)c1
InChIInChI=1S/C17H25NO3/c1-12(17(2,3)4)18-11-14(19)7-13-8-15(20-5)10-16(9-13)21-6/h8-10H,7,11H2,1-6H3/b18-12+
InChIKeyPGTLHGWSLJUXHJ-LDADJPATSA-N
XLogP3.32
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dimethoxyphenyl)-3-(3,3-dimethylbutan-2-ylideneamino)propan-2-one?
The IUPAC name of 1-(3,5-dimethoxyphenyl)-3-(3,3-dimethylbutan-2-ylideneamino)propan-2-one (CID 148900845) is 1-(3,5-dimethoxyphenyl)-3-(3,3-dimethylbutan-2-ylideneamino)propan-2-one.
What is the SMILES notation for 1-(3,5-dimethoxyphenyl)-3-(3,3-dimethylbutan-2-ylideneamino)propan-2-one?
The canonical SMILES for 1-(3,5-dimethoxyphenyl)-3-(3,3-dimethylbutan-2-ylideneamino)propan-2-one is COc1cc(CC(=O)C/N=C(\C)C(C)(C)C)cc(OC)c1.
What is the InChIKey of 1-(3,5-dimethoxyphenyl)-3-(3,3-dimethylbutan-2-ylideneamino)propan-2-one?
The InChIKey is PGTLHGWSLJUXHJ-LDADJPATSA-N. The full InChI is InChI=1S/C17H25NO3/c1-12(17(2,3)4)18-11-14(19)7-13-8-15(20-5)10-16(9-13)21-6/h8-10H,7,11H2,1-6H3/b18-12+.
What are the key properties of 1-(3,5-dimethoxyphenyl)-3-(3,3-dimethylbutan-2-ylideneamino)propan-2-one?
1-(3,5-dimethoxyphenyl)-3-(3,3-dimethylbutan-2-ylideneamino)propan-2-one has a molecular weight of 291.39 g/mol, XLogP of 3.32, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dimethoxyphenyl)-3-(3,3-dimethylbutan-2-ylideneamino)propan-2-one is sourced from PubChem (CID 148900845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).