1-[4-(3-chlorobutan-2-ylideneamino)-3-methoxyphenyl]ethanone

C13H16ClNO2 — CID 123629962

IUPAC1-[4-(3-chlorobutan-2-ylideneamino)-3-methoxyphenyl]ethanone
SMILESCOc1cc(C(C)=O)ccc1/N=C(\C)C(C)Cl
InChIInChI=1S/C13H16ClNO2/c1-8(14)9(2)15-12-6-5-11(10(3)16)7-13(12)17-4/h5-8H,1-4H3/b15-9+
InChIKeyXJBFAACGFKEZSR-OQLLNIDSSA-N
MW253.73 g/mol
LogP3.62
Rot. Bonds4

About 1-[4-(3-chlorobutan-2-ylideneamino)-3-methoxyphenyl]ethanone

1-[4-(3-chlorobutan-2-ylideneamino)-3-methoxyphenyl]ethanone (PubChem CID 123629962) has the molecular formula C13H16ClNO2 and a molecular weight of 253.73 g/mol. Its IUPAC name is 1-[4-(3-chlorobutan-2-ylideneamino)-3-methoxyphenyl]ethanone.

Molecular Properties

Compound Name1-[4-(3-chlorobutan-2-ylideneamino)-3-methoxyphenyl]ethanone
PubChem CID123629962
Molecular FormulaC13H16ClNO2
Molecular Weight253.73 g/mol
Exact Mass253.09
IUPAC Name1-[4-(3-chlorobutan-2-ylideneamino)-3-methoxyphenyl]ethanone
SMILESCOc1cc(C(C)=O)ccc1/N=C(\C)C(C)Cl
InChIInChI=1S/C13H16ClNO2/c1-8(14)9(2)15-12-6-5-11(10(3)16)7-13(12)17-4/h5-8H,1-4H3/b15-9+
InChIKeyXJBFAACGFKEZSR-OQLLNIDSSA-N
XLogP3.62
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.73
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(4-chloro-3-methoxyphenyl)ethanone
CID 18699227
1-[4-(1-chloropropoxy)-3-methoxyphenyl]ethanone
CID 22015651
1-[4-methoxy-3-[(2-methylpropan-2-yl)oxy]phenyl]ethanone
CID 117052432
1-(3-isothiocyanato-4-methoxyphenyl)ethanone
CID 124706052
acetic acid;1-(4-hydroxy-3-methoxyphenyl)ethanone
CID 66599170
5-acetyl-2-methoxybenzenesulfonyl chloride
CID 4737384
(2S)-2-chloro-1-(4-hydroxy-3-methoxyphenyl)propan-1-one
CID 95423197
2-(5-acetyl-2-methoxyphenyl)acetic acid
CID 2535148
3-(4-acetyl-2-methoxyphenoxy)-2-methylpropanoic acid
CID 43537568
4-[(1-amino-2-chloroethylidene)amino]-3-methoxybenzoic acid
CID 169365205
1-(4-methoxy-3-pentan-3-yloxyphenyl)ethanone
CID 68617560
methyl 4-isothiocyanato-3-methoxybenzoate
CID 613991

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-chlorobutan-2-ylideneamino)-3-methoxyphenyl]ethanone?
The IUPAC name of 1-[4-(3-chlorobutan-2-ylideneamino)-3-methoxyphenyl]ethanone (CID 123629962) is 1-[4-(3-chlorobutan-2-ylideneamino)-3-methoxyphenyl]ethanone.
What is the SMILES notation for 1-[4-(3-chlorobutan-2-ylideneamino)-3-methoxyphenyl]ethanone?
The canonical SMILES for 1-[4-(3-chlorobutan-2-ylideneamino)-3-methoxyphenyl]ethanone is COc1cc(C(C)=O)ccc1/N=C(\C)C(C)Cl.
What is the InChIKey of 1-[4-(3-chlorobutan-2-ylideneamino)-3-methoxyphenyl]ethanone?
The InChIKey is XJBFAACGFKEZSR-OQLLNIDSSA-N. The full InChI is InChI=1S/C13H16ClNO2/c1-8(14)9(2)15-12-6-5-11(10(3)16)7-13(12)17-4/h5-8H,1-4H3/b15-9+.
What are the key properties of 1-[4-(3-chlorobutan-2-ylideneamino)-3-methoxyphenyl]ethanone?
1-[4-(3-chlorobutan-2-ylideneamino)-3-methoxyphenyl]ethanone has a molecular weight of 253.73 g/mol, XLogP of 3.62, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-chlorobutan-2-ylideneamino)-3-methoxyphenyl]ethanone is sourced from PubChem (CID 123629962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).