3-chloro-4-methoxy-N-[(2-methoxy-3-pyridinyl)methyl]butan-1-amine

C12H19ClN2O2 — CID 106242391

IUPAC3-chloro-4-methoxy-N-[(2-methoxy-3-pyridinyl)methyl]butan-1-amine
SMILESCOCC(Cl)CCNCc1cccnc1OC
InChIInChI=1S/C12H19ClN2O2/c1-16-9-11(13)5-7-14-8-10-4-3-6-15-12(10)17-2/h3-4,6,11,14H,5,7-9H2,1-2H3
InChIKeyJQYBPASLWXGJIT-UHFFFAOYSA-N
MW258.75 g/mol
LogP1.82
Rot. Bonds8

About 3-chloro-4-methoxy-N-[(2-methoxy-3-pyridinyl)methyl]butan-1-amine

3-chloro-4-methoxy-N-[(2-methoxy-3-pyridinyl)methyl]butan-1-amine (PubChem CID 106242391) has the molecular formula C12H19ClN2O2 and a molecular weight of 258.75 g/mol. Its IUPAC name is 3-chloro-4-methoxy-N-[(2-methoxy-3-pyridinyl)methyl]butan-1-amine.

Molecular Properties

Compound Name3-chloro-4-methoxy-N-[(2-methoxy-3-pyridinyl)methyl]butan-1-amine
PubChem CID106242391
Molecular FormulaC12H19ClN2O2
Molecular Weight258.75 g/mol
Exact Mass258.11
IUPAC Name3-chloro-4-methoxy-N-[(2-methoxy-3-pyridinyl)methyl]butan-1-amine
SMILESCOCC(Cl)CCNCc1cccnc1OC
InChIInChI=1S/C12H19ClN2O2/c1-16-9-11(13)5-7-14-8-10-4-3-6-15-12(10)17-2/h3-4,6,11,14H,5,7-9H2,1-2H3
InChIKeyJQYBPASLWXGJIT-UHFFFAOYSA-N
XLogP1.82
TPSA43.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.75
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-4-methoxy-N-[(2-methoxyphenyl)methyl]butan-1-amine
CID 106242618
3-chloro-4-methoxy-N-[(2-methylphenyl)methyl]butan-1-amine
CID 106242611
5-[(2-methoxy-3-pyridinyl)methylamino]pentan-2-ol
CID 106130584
3-chloro-4-methoxy-N-(naphthalen-1-ylmethyl)butan-1-amine
CID 106242289
N'-[(2-methoxy-3-pyridinyl)methyl]propane-1,3-diamine
CID 21271684
N-[(2-methoxy-3-pyridinyl)methyl]cyclopropanamine
CID 62292464
N-[(2-methoxy-3-pyridinyl)methyl]decan-1-amine
CID 63491513
(2S)-1-[(2-methoxy-3-pyridinyl)methylamino]propan-2-ol
CID 106931879
2-[(2-methoxy-3-pyridinyl)methylamino]ethanesulfonamide
CID 114384819
N-[(2-methoxy-3-pyridinyl)methyl]-4-phenylbutan-1-amine
CID 114333213
1-(4-chlorophenyl)-N-[(2-methoxy-3-pyridinyl)methyl]methanamine
CID 54920418
2-[2-[[(2-methoxy-3-pyridinyl)methylamino]methyl]phenyl]acetic acid
CID 115461656

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-methoxy-N-[(2-methoxy-3-pyridinyl)methyl]butan-1-amine?
The IUPAC name of 3-chloro-4-methoxy-N-[(2-methoxy-3-pyridinyl)methyl]butan-1-amine (CID 106242391) is 3-chloro-4-methoxy-N-[(2-methoxy-3-pyridinyl)methyl]butan-1-amine.
What is the SMILES notation for 3-chloro-4-methoxy-N-[(2-methoxy-3-pyridinyl)methyl]butan-1-amine?
The canonical SMILES for 3-chloro-4-methoxy-N-[(2-methoxy-3-pyridinyl)methyl]butan-1-amine is COCC(Cl)CCNCc1cccnc1OC.
What is the InChIKey of 3-chloro-4-methoxy-N-[(2-methoxy-3-pyridinyl)methyl]butan-1-amine?
The InChIKey is JQYBPASLWXGJIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19ClN2O2/c1-16-9-11(13)5-7-14-8-10-4-3-6-15-12(10)17-2/h3-4,6,11,14H,5,7-9H2,1-2H3.
What are the key properties of 3-chloro-4-methoxy-N-[(2-methoxy-3-pyridinyl)methyl]butan-1-amine?
3-chloro-4-methoxy-N-[(2-methoxy-3-pyridinyl)methyl]butan-1-amine has a molecular weight of 258.75 g/mol, XLogP of 1.82, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-methoxy-N-[(2-methoxy-3-pyridinyl)methyl]butan-1-amine is sourced from PubChem (CID 106242391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).