1-[2-amino-4-(3-chloropropoxy)-3-methylphenyl]ethanone

C12H16ClNO2 — CID 67070982

IUPAC1-[2-amino-4-(3-chloropropoxy)-3-methylphenyl]ethanone
SMILESCC(=O)c1ccc(OCCCCl)c(C)c1N
InChIInChI=1S/C12H16ClNO2/c1-8-11(16-7-3-6-13)5-4-10(9(2)15)12(8)14/h4-5H,3,6-7,14H2,1-2H3
InChIKeyLPNZVOIKGGGKHI-UHFFFAOYSA-N
MW241.72 g/mol
LogP2.79
Rot. Bonds5

About 1-[2-amino-4-(3-chloropropoxy)-3-methylphenyl]ethanone

1-[2-amino-4-(3-chloropropoxy)-3-methylphenyl]ethanone (PubChem CID 67070982) has the molecular formula C12H16ClNO2 and a molecular weight of 241.72 g/mol. Its IUPAC name is 1-[2-amino-4-(3-chloropropoxy)-3-methylphenyl]ethanone.

Molecular Properties

Compound Name1-[2-amino-4-(3-chloropropoxy)-3-methylphenyl]ethanone
PubChem CID67070982
Molecular FormulaC12H16ClNO2
Molecular Weight241.72 g/mol
Exact Mass241.09
IUPAC Name1-[2-amino-4-(3-chloropropoxy)-3-methylphenyl]ethanone
SMILESCC(=O)c1ccc(OCCCCl)c(C)c1N
InChIInChI=1S/C12H16ClNO2/c1-8-11(16-7-3-6-13)5-4-10(9(2)15)12(8)14/h4-5H,3,6-7,14H2,1-2H3
InChIKeyLPNZVOIKGGGKHI-UHFFFAOYSA-N
XLogP2.79
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.72
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[2-amino-4-[(4-methoxyphenyl)methoxy]-3-methylphenyl]ethanone
CID 163871431
1-(2,3-dimethyl-4-oct-7-enoxyphenyl)ethanone;methane
CID 160931073
1-(3-acetyl-2-amino-4-methoxyphenyl)ethanone
CID 151811277
1-(2-amino-3-chloro-4-methoxyphenyl)ethanone;ethane
CID 143401300
propyl 2-amino-3-methyl-4-(2,2,2-trifluoroethoxy)benzoate
CID 63101993
4-[4-(4-acetyl-3-hydroxy-2-methylphenoxy)butoxy]benzonitrile
CID 11348362
3-[4-(4-acetyl-3-hydroxy-2-methylphenoxy)butoxy]-4-methoxybenzoic acid
CID 90643896
1-(5-amino-2-octoxyphenyl)ethanone
CID 26223
4-(3-chloropropoxy)-2-methylbenzamide
CID 68504171
2-(4-acetyl-3-hydroxy-2-methylphenoxy)acetic acid
CID 21287011
2-[4-(2-hydroxyethoxy)-2,3-dimethylphenoxy]ethanol
CID 14025005
1-[4-[(4-chlorophenyl)methoxy]-2-hydroxy-3-methylphenyl]ethanone
CID 11243259

Frequently Asked Questions

What is the IUPAC name of 1-[2-amino-4-(3-chloropropoxy)-3-methylphenyl]ethanone?
The IUPAC name of 1-[2-amino-4-(3-chloropropoxy)-3-methylphenyl]ethanone (CID 67070982) is 1-[2-amino-4-(3-chloropropoxy)-3-methylphenyl]ethanone.
What is the SMILES notation for 1-[2-amino-4-(3-chloropropoxy)-3-methylphenyl]ethanone?
The canonical SMILES for 1-[2-amino-4-(3-chloropropoxy)-3-methylphenyl]ethanone is CC(=O)c1ccc(OCCCCl)c(C)c1N.
What is the InChIKey of 1-[2-amino-4-(3-chloropropoxy)-3-methylphenyl]ethanone?
The InChIKey is LPNZVOIKGGGKHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClNO2/c1-8-11(16-7-3-6-13)5-4-10(9(2)15)12(8)14/h4-5H,3,6-7,14H2,1-2H3.
What are the key properties of 1-[2-amino-4-(3-chloropropoxy)-3-methylphenyl]ethanone?
1-[2-amino-4-(3-chloropropoxy)-3-methylphenyl]ethanone has a molecular weight of 241.72 g/mol, XLogP of 2.79, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-amino-4-(3-chloropropoxy)-3-methylphenyl]ethanone is sourced from PubChem (CID 67070982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).