1-[(5-chloro-2-methoxy-3-methylphenyl)methylamino]propan-2-one

C12H16ClNO2 — CID 115234732

IUPAC1-[(5-chloro-2-methoxy-3-methylphenyl)methylamino]propan-2-one
SMILESCOc1c(C)cc(Cl)cc1CNCC(C)=O
InChIInChI=1S/C12H16ClNO2/c1-8-4-11(13)5-10(12(8)16-3)7-14-6-9(2)15/h4-5,14H,6-7H2,1-3H3
InChIKeyHGMPLNBZCKFHCZ-UHFFFAOYSA-N
MW241.72 g/mol
LogP2.34
Rot. Bonds5

About 1-[(5-chloro-2-methoxy-3-methylphenyl)methylamino]propan-2-one

1-[(5-chloro-2-methoxy-3-methylphenyl)methylamino]propan-2-one (PubChem CID 115234732) has the molecular formula C12H16ClNO2 and a molecular weight of 241.72 g/mol. Its IUPAC name is 1-[(5-chloro-2-methoxy-3-methylphenyl)methylamino]propan-2-one.

Molecular Properties

Compound Name1-[(5-chloro-2-methoxy-3-methylphenyl)methylamino]propan-2-one
PubChem CID115234732
Molecular FormulaC12H16ClNO2
Molecular Weight241.72 g/mol
Exact Mass241.09
IUPAC Name1-[(5-chloro-2-methoxy-3-methylphenyl)methylamino]propan-2-one
SMILESCOc1c(C)cc(Cl)cc1CNCC(C)=O
InChIInChI=1S/C12H16ClNO2/c1-8-4-11(13)5-10(12(8)16-3)7-14-6-9(2)15/h4-5,14H,6-7H2,1-3H3
InChIKeyHGMPLNBZCKFHCZ-UHFFFAOYSA-N
XLogP2.34
TPSA38.33 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 ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-(5-chloro-2-methoxy-3-methylphenyl)ethylamino]propan-2-one
CID 115235019
1-[(2-methoxy-3,5-dimethylphenyl)methylamino]propan-2-one
CID 115234729
N-[(5-chloro-2-methoxy-3-methylphenyl)methyl]propanamide
CID 110782924
N-[(5-chloro-2-methoxy-3-methylphenyl)methyl]butanamide
CID 110782925
1-(5-chloro-2-methoxy-3-methylphenyl)-N-methylmethanamine
CID 66679686
N-[(5-chloro-2-methoxy-3-methylphenyl)methyl]-3-hydroxypropanamide
CID 115139037
2-[(2-methoxy-3,5-dimethylphenyl)methylamino]acetic acid
CID 82494584
3-[(5-chloro-2-methoxy-3-methylphenyl)methylamino]propanenitrile
CID 115230880
N'-[(5-chloro-2-methoxy-3-methylphenyl)methyl]butane-1,4-diamine
CID 115201216
2-(5-chloro-2-methoxy-3-methylphenyl)-N-[2-(dimethylamino)ethyl]acetamide
CID 110769441
1-[(4-methoxy-2,5-dimethylphenyl)methylamino]propan-2-one
CID 115234701
methyl N-[2-(5-chloro-2-methoxy-3-methylphenyl)ethyl]carbamate
CID 110789555

Frequently Asked Questions

What is the IUPAC name of 1-[(5-chloro-2-methoxy-3-methylphenyl)methylamino]propan-2-one?
The IUPAC name of 1-[(5-chloro-2-methoxy-3-methylphenyl)methylamino]propan-2-one (CID 115234732) is 1-[(5-chloro-2-methoxy-3-methylphenyl)methylamino]propan-2-one.
What is the SMILES notation for 1-[(5-chloro-2-methoxy-3-methylphenyl)methylamino]propan-2-one?
The canonical SMILES for 1-[(5-chloro-2-methoxy-3-methylphenyl)methylamino]propan-2-one is COc1c(C)cc(Cl)cc1CNCC(C)=O.
What is the InChIKey of 1-[(5-chloro-2-methoxy-3-methylphenyl)methylamino]propan-2-one?
The InChIKey is HGMPLNBZCKFHCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClNO2/c1-8-4-11(13)5-10(12(8)16-3)7-14-6-9(2)15/h4-5,14H,6-7H2,1-3H3.
What are the key properties of 1-[(5-chloro-2-methoxy-3-methylphenyl)methylamino]propan-2-one?
1-[(5-chloro-2-methoxy-3-methylphenyl)methylamino]propan-2-one has a molecular weight of 241.72 g/mol, XLogP of 2.34, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-chloro-2-methoxy-3-methylphenyl)methylamino]propan-2-one is sourced from PubChem (CID 115234732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).