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

Name: 1-[(5-chloro-2-methoxy-3-methylphenyl)methylamino]propan-2-one — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

C₁₂H₁₆ClNO₂ — CID 115234732

Data last refreshed: 2026-04-15 (MolForge compound catalog, from PubChem)

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 Name	1-[(5-chloro-2-methoxy-3-methylphenyl)methylamino]propan-2-one
PubChem CID	115234732
Molecular Formula	C₁₂H₁₆ClNO₂
Molecular Weight	241.72 g/mol
Exact Mass	241.09
IUPAC Name	1-[(5-chloro-2-methoxy-3-methylphenyl)methylamino]propan-2-one
SMILES	COc1c(C)cc(Cl)cc1CNCC(C)=O
InChI	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
InChIKey	HGMPLNBZCKFHCZ-UHFFFAOYSA-N
XLogP	2.34
TPSA	38.33 Å²
H-Bond Donors	1
H-Bond Acceptors	3
Rotatable Bonds	5
Heavy Atoms	16
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	241.72
LogP ≤ 5	2.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

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).

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Sources

PubChem CID 115234732 — identifiers, structure, computed properties (public domain)

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