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

C12H19ClN2O3 — CID 106180582

IUPAC1-chloro-N-[(3,4-dimethoxy-2-pyridinyl)methyl]-3-methoxypropan-2-amine
SMILESCOCC(CCl)NCc1nccc(OC)c1OC
InChIInChI=1S/C12H19ClN2O3/c1-16-8-9(6-13)15-7-10-12(18-3)11(17-2)4-5-14-10/h4-5,9,15H,6-8H2,1-3H3
InChIKeyVIQYXZYPXUBAGA-UHFFFAOYSA-N
MW274.75 g/mol
LogP1.44
Rot. Bonds8

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

1-chloro-N-[(3,4-dimethoxy-2-pyridinyl)methyl]-3-methoxypropan-2-amine (PubChem CID 106180582) has the molecular formula C12H19ClN2O3 and a molecular weight of 274.75 g/mol. Its IUPAC name is 1-chloro-N-[(3,4-dimethoxy-2-pyridinyl)methyl]-3-methoxypropan-2-amine.

Molecular Properties

Compound Name1-chloro-N-[(3,4-dimethoxy-2-pyridinyl)methyl]-3-methoxypropan-2-amine
PubChem CID106180582
Molecular FormulaC12H19ClN2O3
Molecular Weight274.75 g/mol
Exact Mass274.11
IUPAC Name1-chloro-N-[(3,4-dimethoxy-2-pyridinyl)methyl]-3-methoxypropan-2-amine
SMILESCOCC(CCl)NCc1nccc(OC)c1OC
InChIInChI=1S/C12H19ClN2O3/c1-16-8-9(6-13)15-7-10-12(18-3)11(17-2)4-5-14-10/h4-5,9,15H,6-8H2,1-3H3
InChIKeyVIQYXZYPXUBAGA-UHFFFAOYSA-N
XLogP1.44
TPSA52.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.75
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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]-3-methoxy-2-methylpropan-1-amine
CID 103172410
1-(3,4-dimethoxy-2-pyridinyl)-N-methoxymethanamine
CID 103172527
2-(chloromethyl)-3,4-dimethoxypyridine
CID 5079722
1-chloro-N-[(3,4-dimethoxy-2-pyridinyl)methyl]-2-methylpropan-2-amine
CID 103173955
(1S)-1-(4-bromophenyl)-N-[(3,4-dimethoxy-2-pyridinyl)methyl]ethanamine
CID 103172619
1-(4-bromophenyl)-N-[(3,4-dimethoxy-2-pyridinyl)methyl]ethanamine
CID 103172357
2-chloro-N-[(3,4-dimethoxy-2-pyridinyl)methyl]pentan-1-amine
CID 103174030
N-[(3,4-dimethoxy-2-pyridinyl)methyl]-2-methylprop-2-en-1-amine
CID 103172790
2-[(3,4-dimethoxy-2-pyridinyl)methylamino]-N,N-dimethylpropanamide
CID 103172328
N-(1-chloro-3-methoxypropan-2-yl)-5-methoxyisoquinolin-1-amine
CID 114154936
ethyl 2-[(3,4-dimethoxy-2-pyridinyl)methylamino]propanoate
CID 103172348
(1S)-1-cyclohexyl-N-[(3,4-dimethoxy-2-pyridinyl)methyl]ethanamine
CID 103172633

Frequently Asked Questions

What is the IUPAC name of 1-chloro-N-[(3,4-dimethoxy-2-pyridinyl)methyl]-3-methoxypropan-2-amine?
The IUPAC name of 1-chloro-N-[(3,4-dimethoxy-2-pyridinyl)methyl]-3-methoxypropan-2-amine (CID 106180582) is 1-chloro-N-[(3,4-dimethoxy-2-pyridinyl)methyl]-3-methoxypropan-2-amine.
What is the SMILES notation for 1-chloro-N-[(3,4-dimethoxy-2-pyridinyl)methyl]-3-methoxypropan-2-amine?
The canonical SMILES for 1-chloro-N-[(3,4-dimethoxy-2-pyridinyl)methyl]-3-methoxypropan-2-amine is COCC(CCl)NCc1nccc(OC)c1OC.
What is the InChIKey of 1-chloro-N-[(3,4-dimethoxy-2-pyridinyl)methyl]-3-methoxypropan-2-amine?
The InChIKey is VIQYXZYPXUBAGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19ClN2O3/c1-16-8-9(6-13)15-7-10-12(18-3)11(17-2)4-5-14-10/h4-5,9,15H,6-8H2,1-3H3.
What are the key properties of 1-chloro-N-[(3,4-dimethoxy-2-pyridinyl)methyl]-3-methoxypropan-2-amine?
1-chloro-N-[(3,4-dimethoxy-2-pyridinyl)methyl]-3-methoxypropan-2-amine has a molecular weight of 274.75 g/mol, XLogP of 1.44, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-N-[(3,4-dimethoxy-2-pyridinyl)methyl]-3-methoxypropan-2-amine is sourced from PubChem (CID 106180582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).