2-(5-chloro-4-methoxy-2-methylphenyl)-N-(chloromethyl)-N-methylethanamine

C12H17Cl2NO — CID 115263511

IUPAC2-(5-chloro-4-methoxy-2-methylphenyl)-N-(chloromethyl)-N-methylethanamine
SMILESCOc1cc(C)c(CCN(C)CCl)cc1Cl
InChIInChI=1S/C12H17Cl2NO/c1-9-6-12(16-3)11(14)7-10(9)4-5-15(2)8-13/h6-7H,4-5,8H2,1-3H3
InChIKeyXZZJRHCUGNKBQM-UHFFFAOYSA-N
MW262.18 g/mol
LogP3.33
Rot. Bonds5

About 2-(5-chloro-4-methoxy-2-methylphenyl)-N-(chloromethyl)-N-methylethanamine

2-(5-chloro-4-methoxy-2-methylphenyl)-N-(chloromethyl)-N-methylethanamine (PubChem CID 115263511) has the molecular formula C12H17Cl2NO and a molecular weight of 262.18 g/mol. Its IUPAC name is 2-(5-chloro-4-methoxy-2-methylphenyl)-N-(chloromethyl)-N-methylethanamine.

Molecular Properties

Compound Name2-(5-chloro-4-methoxy-2-methylphenyl)-N-(chloromethyl)-N-methylethanamine
PubChem CID115263511
Molecular FormulaC12H17Cl2NO
Molecular Weight262.18 g/mol
Exact Mass261.07
IUPAC Name2-(5-chloro-4-methoxy-2-methylphenyl)-N-(chloromethyl)-N-methylethanamine
SMILESCOc1cc(C)c(CCN(C)CCl)cc1Cl
InChIInChI=1S/C12H17Cl2NO/c1-9-6-12(16-3)11(14)7-10(9)4-5-15(2)8-13/h6-7H,4-5,8H2,1-3H3
InChIKeyXZZJRHCUGNKBQM-UHFFFAOYSA-N
XLogP3.33
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.18
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

[2-(5-chloro-4-methoxy-2-methylphenyl)ethyl-methylamino]methanethiol
CID 115228412
1-chloro-5-(chloromethyl)-2-methoxy-4-methylbenzene
CID 82470035
1-(5-chloro-4-methoxy-2-methylphenyl)-N,N-dimethylmethanamine
CID 70849706
3-(5-chloro-4-methoxy-2-methylphenyl)propan-1-amine
CID 82284469
2-[2-(4,5-dimethoxy-2-methylphenyl)ethyl-methylamino]ethanethiol
CID 115224385
(5-chloro-4-methoxy-2-methylphenyl)methanamine
CID 82281020
methyl 3-(5-chloro-4-methoxy-2-methylphenyl)propanoate
CID 116927426
4-[(5-chloro-4-methoxy-2-methylphenyl)methyl-methylamino]butanenitrile
CID 115231812
2-[(5-chloro-4-methoxy-2-methylphenyl)methyl-methylamino]acetic acid
CID 82483229
2-(4-chloro-5-methoxy-2-methylphenyl)ethanamine
CID 59994499
2-[(5-chloro-4-methoxy-2-methylphenyl)methyl-methylamino]acetamide
CID 115259987
2-[2-(5-chloro-4-methoxy-2-methylphenyl)ethylamino]acetonitrile
CID 115131221

Frequently Asked Questions

What is the IUPAC name of 2-(5-chloro-4-methoxy-2-methylphenyl)-N-(chloromethyl)-N-methylethanamine?
The IUPAC name of 2-(5-chloro-4-methoxy-2-methylphenyl)-N-(chloromethyl)-N-methylethanamine (CID 115263511) is 2-(5-chloro-4-methoxy-2-methylphenyl)-N-(chloromethyl)-N-methylethanamine.
What is the SMILES notation for 2-(5-chloro-4-methoxy-2-methylphenyl)-N-(chloromethyl)-N-methylethanamine?
The canonical SMILES for 2-(5-chloro-4-methoxy-2-methylphenyl)-N-(chloromethyl)-N-methylethanamine is COc1cc(C)c(CCN(C)CCl)cc1Cl.
What is the InChIKey of 2-(5-chloro-4-methoxy-2-methylphenyl)-N-(chloromethyl)-N-methylethanamine?
The InChIKey is XZZJRHCUGNKBQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17Cl2NO/c1-9-6-12(16-3)11(14)7-10(9)4-5-15(2)8-13/h6-7H,4-5,8H2,1-3H3.
What are the key properties of 2-(5-chloro-4-methoxy-2-methylphenyl)-N-(chloromethyl)-N-methylethanamine?
2-(5-chloro-4-methoxy-2-methylphenyl)-N-(chloromethyl)-N-methylethanamine has a molecular weight of 262.18 g/mol, XLogP of 3.33, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chloro-4-methoxy-2-methylphenyl)-N-(chloromethyl)-N-methylethanamine is sourced from PubChem (CID 115263511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).