1-(5-chloro-2-methoxy-4-methylphenyl)-N-(chloromethyl)methanamine

C10H13Cl2NO — CID 115263017

IUPAC1-(5-chloro-2-methoxy-4-methylphenyl)-N-(chloromethyl)methanamine
SMILESCOc1cc(C)c(Cl)cc1CNCCl
InChIInChI=1S/C10H13Cl2NO/c1-7-3-10(14-2)8(4-9(7)12)5-13-6-11/h3-4,13H,5-6H2,1-2H3
InChIKeyZQLVDLZJTWACQJ-UHFFFAOYSA-N
MW234.13 g/mol
LogP2.94
Rot. Bonds4

About 1-(5-chloro-2-methoxy-4-methylphenyl)-N-(chloromethyl)methanamine

1-(5-chloro-2-methoxy-4-methylphenyl)-N-(chloromethyl)methanamine (PubChem CID 115263017) has the molecular formula C10H13Cl2NO and a molecular weight of 234.13 g/mol. Its IUPAC name is 1-(5-chloro-2-methoxy-4-methylphenyl)-N-(chloromethyl)methanamine.

Molecular Properties

Compound Name1-(5-chloro-2-methoxy-4-methylphenyl)-N-(chloromethyl)methanamine
PubChem CID115263017
Molecular FormulaC10H13Cl2NO
Molecular Weight234.13 g/mol
Exact Mass233.04
IUPAC Name1-(5-chloro-2-methoxy-4-methylphenyl)-N-(chloromethyl)methanamine
SMILESCOc1cc(C)c(Cl)cc1CNCCl
InChIInChI=1S/C10H13Cl2NO/c1-7-3-10(14-2)8(4-9(7)12)5-13-6-11/h3-4,13H,5-6H2,1-2H3
InChIKeyZQLVDLZJTWACQJ-UHFFFAOYSA-N
XLogP2.94
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.13
LogP ≤ 52.94
H-Bond Donors ≤ 51
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

[(5-chloro-2-methoxy-4-methylphenyl)methylamino]methanethiol
CID 115227920
2-[(5-chloro-2-methoxy-4-methylphenyl)methylamino]ethanethiol
CID 115223946
2-[(5-chloro-2-methoxy-4-methylphenyl)methylamino]ethanol
CID 96660011
N-[(5-chloro-2-methoxy-4-methylphenyl)methyl]-2,2,2-trifluoroethanamine
CID 115257865
1-chloro-5-(chloromethyl)-4-methoxy-2-methylbenzene
CID 82470034
N-[(5-chloro-2-methoxy-4-methylphenyl)methyl]cyclopentanamine
CID 82298659
4-[(5-chloro-2-methoxy-4-methylphenyl)methylamino]butan-2-one
CID 115235659
[2-(5-chloro-2-methoxy-4-methylphenyl)ethylamino]methanethiol
CID 115228245
N'-[(5-chloro-4-methoxy-2-methylphenyl)methyl]-N-methylmethanediamine
CID 89373836
N-[(5-chloro-2-methoxy-4-methylphenyl)methyl]-3-hydroxypropanamide
CID 115139022
N-[(5-chloro-2-methoxy-4-methylphenyl)methyl]butane-1-sulfonamide
CID 110781854
1-(5-chloro-2-methoxy-4-methylphenyl)propan-2-ol
CID 117306080

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-2-methoxy-4-methylphenyl)-N-(chloromethyl)methanamine?
The IUPAC name of 1-(5-chloro-2-methoxy-4-methylphenyl)-N-(chloromethyl)methanamine (CID 115263017) is 1-(5-chloro-2-methoxy-4-methylphenyl)-N-(chloromethyl)methanamine.
What is the SMILES notation for 1-(5-chloro-2-methoxy-4-methylphenyl)-N-(chloromethyl)methanamine?
The canonical SMILES for 1-(5-chloro-2-methoxy-4-methylphenyl)-N-(chloromethyl)methanamine is COc1cc(C)c(Cl)cc1CNCCl.
What is the InChIKey of 1-(5-chloro-2-methoxy-4-methylphenyl)-N-(chloromethyl)methanamine?
The InChIKey is ZQLVDLZJTWACQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13Cl2NO/c1-7-3-10(14-2)8(4-9(7)12)5-13-6-11/h3-4,13H,5-6H2,1-2H3.
What are the key properties of 1-(5-chloro-2-methoxy-4-methylphenyl)-N-(chloromethyl)methanamine?
1-(5-chloro-2-methoxy-4-methylphenyl)-N-(chloromethyl)methanamine has a molecular weight of 234.13 g/mol, XLogP of 2.94, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-2-methoxy-4-methylphenyl)-N-(chloromethyl)methanamine is sourced from PubChem (CID 115263017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).