1-[3-(chloromethyl)phenyl]-N-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]methanamine

C17H21ClN2O — CID 65024867

IUPAC1-[3-(chloromethyl)phenyl]-N-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]methanamine
SMILESCOc1c(C)cnc(CNCc2cccc(CCl)c2)c1C
InChIInChI=1S/C17H21ClN2O/c1-12-9-20-16(13(2)17(12)21-3)11-19-10-15-6-4-5-14(7-15)8-18/h4-7,9,19H,8,10-11H2,1-3H3
InChIKeyWBAFFXWBQIMKLH-UHFFFAOYSA-N
MW304.82 g/mol
LogP3.74
Rot. Bonds6

About 1-[3-(chloromethyl)phenyl]-N-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]methanamine

1-[3-(chloromethyl)phenyl]-N-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]methanamine (PubChem CID 65024867) has the molecular formula C17H21ClN2O and a molecular weight of 304.82 g/mol. Its IUPAC name is 1-[3-(chloromethyl)phenyl]-N-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]methanamine.

Molecular Properties

Compound Name1-[3-(chloromethyl)phenyl]-N-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]methanamine
PubChem CID65024867
Molecular FormulaC17H21ClN2O
Molecular Weight304.82 g/mol
Exact Mass304.13
IUPAC Name1-[3-(chloromethyl)phenyl]-N-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]methanamine
SMILESCOc1c(C)cnc(CNCc2cccc(CCl)c2)c1C
InChIInChI=1S/C17H21ClN2O/c1-12-9-20-16(13(2)17(12)21-3)11-19-10-15-6-4-5-14(7-15)8-18/h4-7,9,19H,8,10-11H2,1-3H3
InChIKeyWBAFFXWBQIMKLH-UHFFFAOYSA-N
XLogP3.74
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.82
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-1-(6-methyl-3-pyridinyl)methanamine
CID 62996931
1-(4-fluorophenyl)-N-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]methanamine
CID 28581727
3-ethyl-N-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]aniline
CID 28584402
N-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-1-pyridazin-3-ylmethanamine
CID 106895882
N-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-2-(4-methoxyphenyl)ethanamine
CID 43826046
4-chloro-N-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-2-methylbutan-1-amine
CID 66089924
3-chloro-N-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]butan-1-amine
CID 65025177
N-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-1-phenylpropan-2-amine
CID 63011439
4-(2-chloroethyl)-N-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]aniline
CID 65024346
benzyl 2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylamino]acetate;propane
CID 143729119
2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylamino]-1-phenylethanol
CID 43499835
N-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-3-methylsulfanylaniline
CID 28568369

Frequently Asked Questions

What is the IUPAC name of 1-[3-(chloromethyl)phenyl]-N-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]methanamine?
The IUPAC name of 1-[3-(chloromethyl)phenyl]-N-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]methanamine (CID 65024867) is 1-[3-(chloromethyl)phenyl]-N-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]methanamine.
What is the SMILES notation for 1-[3-(chloromethyl)phenyl]-N-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]methanamine?
The canonical SMILES for 1-[3-(chloromethyl)phenyl]-N-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]methanamine is COc1c(C)cnc(CNCc2cccc(CCl)c2)c1C.
What is the InChIKey of 1-[3-(chloromethyl)phenyl]-N-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]methanamine?
The InChIKey is WBAFFXWBQIMKLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClN2O/c1-12-9-20-16(13(2)17(12)21-3)11-19-10-15-6-4-5-14(7-15)8-18/h4-7,9,19H,8,10-11H2,1-3H3.
What are the key properties of 1-[3-(chloromethyl)phenyl]-N-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]methanamine?
1-[3-(chloromethyl)phenyl]-N-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]methanamine has a molecular weight of 304.82 g/mol, XLogP of 3.74, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(chloromethyl)phenyl]-N-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]methanamine is sourced from PubChem (CID 65024867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).