1-(5-chloro-2-methoxy-3-methylphenyl)-N-(chloromethyl)-N-methylmethanamine

C11H15Cl2NO — CID 115263199

IUPAC1-(5-chloro-2-methoxy-3-methylphenyl)-N-(chloromethyl)-N-methylmethanamine
SMILESCOc1c(C)cc(Cl)cc1CN(C)CCl
InChIInChI=1S/C11H15Cl2NO/c1-8-4-10(13)5-9(11(8)15-3)6-14(2)7-12/h4-5H,6-7H2,1-3H3
InChIKeyYSDJVTBZLLJQDL-UHFFFAOYSA-N
MW248.15 g/mol
LogP3.29
Rot. Bonds4

About 1-(5-chloro-2-methoxy-3-methylphenyl)-N-(chloromethyl)-N-methylmethanamine

1-(5-chloro-2-methoxy-3-methylphenyl)-N-(chloromethyl)-N-methylmethanamine (PubChem CID 115263199) has the molecular formula C11H15Cl2NO and a molecular weight of 248.15 g/mol. Its IUPAC name is 1-(5-chloro-2-methoxy-3-methylphenyl)-N-(chloromethyl)-N-methylmethanamine.

Molecular Properties

Compound Name1-(5-chloro-2-methoxy-3-methylphenyl)-N-(chloromethyl)-N-methylmethanamine
PubChem CID115263199
Molecular FormulaC11H15Cl2NO
Molecular Weight248.15 g/mol
Exact Mass247.05
IUPAC Name1-(5-chloro-2-methoxy-3-methylphenyl)-N-(chloromethyl)-N-methylmethanamine
SMILESCOc1c(C)cc(Cl)cc1CN(C)CCl
InChIInChI=1S/C11H15Cl2NO/c1-8-4-10(13)5-9(11(8)15-3)6-14(2)7-12/h4-5H,6-7H2,1-3H3
InChIKeyYSDJVTBZLLJQDL-UHFFFAOYSA-N
XLogP3.29
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.15
LogP ≤ 53.29
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

1-N-[(5-chloro-2-methoxy-3-methylphenyl)methyl]-1-N-methylpropane-1,2-diamine
CID 115196670
N-[(5-chloro-2-methoxy-3-methylphenyl)methyl]-N-methylcarbamoyl bromide
CID 115193766
(5-chloro-2-methoxy-3-methylphenyl)methyl-methylcarbamothioic S-acid
CID 115170136
1-[(5-chloro-2-methoxy-3-methylphenyl)methyl]-1,3-dimethylurea
CID 115169247
2-amino-N-[(5-chloro-2-methoxy-3-methylphenyl)methyl]-N-methylacetamide
CID 115151633
N-[(2-methoxy-3,5-dimethylphenyl)methyl]-N-methylethanamine
CID 115259441
2-chloro-N-[(2-methoxy-3,5-dimethylphenyl)methyl]-N-methylethanamine
CID 115214945
O-[(5-chloro-2-methoxy-3-methylphenyl)methyl]hydroxylamine
CID 83700383
1-(5-chloro-2-methoxy-3-methylphenyl)-N-methylmethanamine
CID 66679686
1-(3,5-dichloro-2-methoxyphenyl)-N-(hydrazinylmethyl)-N-methylmethanamine
CID 115260966
2-[(3,5-dichloro-2-methoxyphenyl)methyl-methylamino]acetaldehyde
CID 115223085
3-(5-chloro-2-methoxy-3-methylphenyl)propanenitrile
CID 82470720

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-2-methoxy-3-methylphenyl)-N-(chloromethyl)-N-methylmethanamine?
The IUPAC name of 1-(5-chloro-2-methoxy-3-methylphenyl)-N-(chloromethyl)-N-methylmethanamine (CID 115263199) is 1-(5-chloro-2-methoxy-3-methylphenyl)-N-(chloromethyl)-N-methylmethanamine.
What is the SMILES notation for 1-(5-chloro-2-methoxy-3-methylphenyl)-N-(chloromethyl)-N-methylmethanamine?
The canonical SMILES for 1-(5-chloro-2-methoxy-3-methylphenyl)-N-(chloromethyl)-N-methylmethanamine is COc1c(C)cc(Cl)cc1CN(C)CCl.
What is the InChIKey of 1-(5-chloro-2-methoxy-3-methylphenyl)-N-(chloromethyl)-N-methylmethanamine?
The InChIKey is YSDJVTBZLLJQDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15Cl2NO/c1-8-4-10(13)5-9(11(8)15-3)6-14(2)7-12/h4-5H,6-7H2,1-3H3.
What are the key properties of 1-(5-chloro-2-methoxy-3-methylphenyl)-N-(chloromethyl)-N-methylmethanamine?
1-(5-chloro-2-methoxy-3-methylphenyl)-N-(chloromethyl)-N-methylmethanamine has a molecular weight of 248.15 g/mol, XLogP of 3.29, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-2-methoxy-3-methylphenyl)-N-(chloromethyl)-N-methylmethanamine is sourced from PubChem (CID 115263199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).