1-chloro-N-[(3,4-dimethoxy-2-pyridinyl)methyl]-2-methylpropan-2-amine

C12H19ClN2O2 — CID 103173955

IUPAC1-chloro-N-[(3,4-dimethoxy-2-pyridinyl)methyl]-2-methylpropan-2-amine
SMILESCOc1ccnc(CNC(C)(C)CCl)c1OC
InChIInChI=1S/C12H19ClN2O2/c1-12(2,8-13)15-7-9-11(17-4)10(16-3)5-6-14-9/h5-6,15H,7-8H2,1-4H3
InChIKeyXPEGPTJLYXAGAS-UHFFFAOYSA-N
MW258.75 g/mol
LogP2.21
Rot. Bonds6

About 1-chloro-N-[(3,4-dimethoxy-2-pyridinyl)methyl]-2-methylpropan-2-amine

1-chloro-N-[(3,4-dimethoxy-2-pyridinyl)methyl]-2-methylpropan-2-amine (PubChem CID 103173955) has the molecular formula C12H19ClN2O2 and a molecular weight of 258.75 g/mol. Its IUPAC name is 1-chloro-N-[(3,4-dimethoxy-2-pyridinyl)methyl]-2-methylpropan-2-amine.

Molecular Properties

Compound Name1-chloro-N-[(3,4-dimethoxy-2-pyridinyl)methyl]-2-methylpropan-2-amine
PubChem CID103173955
Molecular FormulaC12H19ClN2O2
Molecular Weight258.75 g/mol
Exact Mass258.11
IUPAC Name1-chloro-N-[(3,4-dimethoxy-2-pyridinyl)methyl]-2-methylpropan-2-amine
SMILESCOc1ccnc(CNC(C)(C)CCl)c1OC
InChIInChI=1S/C12H19ClN2O2/c1-12(2,8-13)15-7-9-11(17-4)10(16-3)5-6-14-9/h5-6,15H,7-8H2,1-4H3
InChIKeyXPEGPTJLYXAGAS-UHFFFAOYSA-N
XLogP2.21
TPSA43.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.75
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(3,4-dimethoxy-2-pyridinyl)methyl]-2-methylbutan-2-amine
CID 103172116
1-(3,4-dimethoxy-2-pyridinyl)-N-methoxymethanamine
CID 103172527
2-(chloromethyl)-3,4-dimethoxypyridine
CID 5079722
N-[(3,4-dimethoxy-2-pyridinyl)methyl]aniline
CID 103172115
2,4,5-trichloro-N-[(3,4-dimethoxy-2-pyridinyl)methyl]aniline
CID 103172138
N-[(3,4-dimethoxy-2-pyridinyl)methyl]-2,3,3-trimethylbutan-1-amine
CID 103172692
3-[(3,4-dimethoxy-2-pyridinyl)methylamino]propan-1-ol
CID 103172250
1-chloro-N-[(3,4-dimethoxy-2-pyridinyl)methyl]-3-methoxypropan-2-amine
CID 106180582
2,6-dichloro-N-[(3,4-dimethoxy-2-pyridinyl)methyl]-4-fluoroaniline
CID 103172686
N-[(3,4-dimethoxy-2-pyridinyl)methyl]-1-methylcyclopropan-1-amine
CID 103172752
N-[(3,4-dimethoxy-2-pyridinyl)methyl]-2-methylprop-2-en-1-amine
CID 103172790
2-bromo-3-chloro-N-[(3,4-dimethoxy-2-pyridinyl)methyl]aniline
CID 103478939

Frequently Asked Questions

What is the IUPAC name of 1-chloro-N-[(3,4-dimethoxy-2-pyridinyl)methyl]-2-methylpropan-2-amine?
The IUPAC name of 1-chloro-N-[(3,4-dimethoxy-2-pyridinyl)methyl]-2-methylpropan-2-amine (CID 103173955) is 1-chloro-N-[(3,4-dimethoxy-2-pyridinyl)methyl]-2-methylpropan-2-amine.
What is the SMILES notation for 1-chloro-N-[(3,4-dimethoxy-2-pyridinyl)methyl]-2-methylpropan-2-amine?
The canonical SMILES for 1-chloro-N-[(3,4-dimethoxy-2-pyridinyl)methyl]-2-methylpropan-2-amine is COc1ccnc(CNC(C)(C)CCl)c1OC.
What is the InChIKey of 1-chloro-N-[(3,4-dimethoxy-2-pyridinyl)methyl]-2-methylpropan-2-amine?
The InChIKey is XPEGPTJLYXAGAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19ClN2O2/c1-12(2,8-13)15-7-9-11(17-4)10(16-3)5-6-14-9/h5-6,15H,7-8H2,1-4H3.
What are the key properties of 1-chloro-N-[(3,4-dimethoxy-2-pyridinyl)methyl]-2-methylpropan-2-amine?
1-chloro-N-[(3,4-dimethoxy-2-pyridinyl)methyl]-2-methylpropan-2-amine has a molecular weight of 258.75 g/mol, XLogP of 2.21, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-N-[(3,4-dimethoxy-2-pyridinyl)methyl]-2-methylpropan-2-amine is sourced from PubChem (CID 103173955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).