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

C13H18ClNO2 — CID 115235019

IUPAC1-[2-(5-chloro-2-methoxy-3-methylphenyl)ethylamino]propan-2-one
SMILESCOc1c(C)cc(Cl)cc1CCNCC(C)=O
InChIInChI=1S/C13H18ClNO2/c1-9-6-12(14)7-11(13(9)17-3)4-5-15-8-10(2)16/h6-7,15H,4-5,8H2,1-3H3
InChIKeyIQHKDOCLRAYCGD-UHFFFAOYSA-N
MW255.74 g/mol
LogP2.38
Rot. Bonds6

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

1-[2-(5-chloro-2-methoxy-3-methylphenyl)ethylamino]propan-2-one (PubChem CID 115235019) has the molecular formula C13H18ClNO2 and a molecular weight of 255.74 g/mol. Its IUPAC name is 1-[2-(5-chloro-2-methoxy-3-methylphenyl)ethylamino]propan-2-one.

Molecular Properties

Compound Name1-[2-(5-chloro-2-methoxy-3-methylphenyl)ethylamino]propan-2-one
PubChem CID115235019
Molecular FormulaC13H18ClNO2
Molecular Weight255.74 g/mol
Exact Mass255.10
IUPAC Name1-[2-(5-chloro-2-methoxy-3-methylphenyl)ethylamino]propan-2-one
SMILESCOc1c(C)cc(Cl)cc1CCNCC(C)=O
InChIInChI=1S/C13H18ClNO2/c1-9-6-12(14)7-11(13(9)17-3)4-5-15-8-10(2)16/h6-7,15H,4-5,8H2,1-3H3
InChIKeyIQHKDOCLRAYCGD-UHFFFAOYSA-N
XLogP2.38
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.74
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[(5-chloro-2-methoxy-3-methylphenyl)methylamino]propan-2-one
CID 115234732
methyl N-[2-(5-chloro-2-methoxy-3-methylphenyl)ethyl]carbamate
CID 110789555
2-(5-chloro-2-methoxy-3-methylphenyl)ethylurea
CID 115168519
3-[2-(5-chloro-2-methoxy-3-methylphenyl)ethylamino]propanenitrile
CID 115231106
2-[2-(2-methoxy-3,5-dimethylphenyl)ethylamino]acetic acid
CID 112518242
N-[2-(5-chloro-2-methoxy-3-methylphenyl)ethyl]cyclopropanamine
CID 96661815
1-[(2-methoxy-3,5-dimethylphenyl)methylamino]propan-2-one
CID 115234729
4-(5-chloro-2-methoxy-3-methylphenyl)-2-methylbutanoic acid
CID 116926918
N-[(5-chloro-2-methoxy-3-methylphenyl)methyl]propanamide
CID 110782924
1-[(5-chloro-2-methoxy-3-methylphenyl)methyl]-1,3-dimethylurea
CID 115169247
N-[(5-chloro-2-methoxy-3-methylphenyl)methyl]butanamide
CID 110782925
(5-chloro-2-methoxy-3-methylphenyl)methyl-methylcarbamothioic S-acid
CID 115170136

Frequently Asked Questions

What is the IUPAC name of 1-[2-(5-chloro-2-methoxy-3-methylphenyl)ethylamino]propan-2-one?
The IUPAC name of 1-[2-(5-chloro-2-methoxy-3-methylphenyl)ethylamino]propan-2-one (CID 115235019) is 1-[2-(5-chloro-2-methoxy-3-methylphenyl)ethylamino]propan-2-one.
What is the SMILES notation for 1-[2-(5-chloro-2-methoxy-3-methylphenyl)ethylamino]propan-2-one?
The canonical SMILES for 1-[2-(5-chloro-2-methoxy-3-methylphenyl)ethylamino]propan-2-one is COc1c(C)cc(Cl)cc1CCNCC(C)=O.
What is the InChIKey of 1-[2-(5-chloro-2-methoxy-3-methylphenyl)ethylamino]propan-2-one?
The InChIKey is IQHKDOCLRAYCGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNO2/c1-9-6-12(14)7-11(13(9)17-3)4-5-15-8-10(2)16/h6-7,15H,4-5,8H2,1-3H3.
What are the key properties of 1-[2-(5-chloro-2-methoxy-3-methylphenyl)ethylamino]propan-2-one?
1-[2-(5-chloro-2-methoxy-3-methylphenyl)ethylamino]propan-2-one has a molecular weight of 255.74 g/mol, XLogP of 2.38, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(5-chloro-2-methoxy-3-methylphenyl)ethylamino]propan-2-one is sourced from PubChem (CID 115235019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).