4-chloro-1-methoxy-N-[(5-methyl-3-pyridinyl)methyl]butan-2-amine

C12H19ClN2O — CID 106152389

IUPAC4-chloro-1-methoxy-N-[(5-methyl-3-pyridinyl)methyl]butan-2-amine
SMILESCOCC(CCCl)NCc1cncc(C)c1
InChIInChI=1S/C12H19ClN2O/c1-10-5-11(7-14-6-10)8-15-12(3-4-13)9-16-2/h5-7,12,15H,3-4,8-9H2,1-2H3
InChIKeyYZOLSUFXGYFHMX-UHFFFAOYSA-N
MW242.75 g/mol
LogP2.12
Rot. Bonds7

About 4-chloro-1-methoxy-N-[(5-methyl-3-pyridinyl)methyl]butan-2-amine

4-chloro-1-methoxy-N-[(5-methyl-3-pyridinyl)methyl]butan-2-amine (PubChem CID 106152389) has the molecular formula C12H19ClN2O and a molecular weight of 242.75 g/mol. Its IUPAC name is 4-chloro-1-methoxy-N-[(5-methyl-3-pyridinyl)methyl]butan-2-amine.

Molecular Properties

Compound Name4-chloro-1-methoxy-N-[(5-methyl-3-pyridinyl)methyl]butan-2-amine
PubChem CID106152389
Molecular FormulaC12H19ClN2O
Molecular Weight242.75 g/mol
Exact Mass242.12
IUPAC Name4-chloro-1-methoxy-N-[(5-methyl-3-pyridinyl)methyl]butan-2-amine
SMILESCOCC(CCCl)NCc1cncc(C)c1
InChIInChI=1S/C12H19ClN2O/c1-10-5-11(7-14-6-10)8-15-12(3-4-13)9-16-2/h5-7,12,15H,3-4,8-9H2,1-2H3
InChIKeyYZOLSUFXGYFHMX-UHFFFAOYSA-N
XLogP2.12
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.75
LogP ≤ 52.12
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-benzyl-4-chloro-1-methoxybutan-2-amine
CID 106152824
2-(2-chloroethyl)-N-[(5-methyl-3-pyridinyl)methyl]pentan-1-amine
CID 106117164
3-methyl-N-[(5-methyl-3-pyridinyl)methyl]pentan-2-amine
CID 103905637
4-chloro-N-[(4-fluoro-2-methylphenyl)methyl]-1-methoxybutan-2-amine
CID 106152583
(2S)-2-[(5-methyl-3-pyridinyl)methylamino]propan-1-ol
CID 167984285
N-[(5-methyl-3-pyridinyl)methyl]but-3-en-2-amine
CID 102881066
N-(1-methoxybutan-2-yl)-5-methylpyridin-3-amine
CID 115922303
4-chloro-1-methoxy-N-[(1-propan-2-ylpyrazol-3-yl)methyl]butan-2-amine
CID 106152849
N-(4-chloro-1-methoxybutan-2-yl)-4,6-dimethylpyrimidin-2-amine
CID 106153905
4-chloro-2-methyl-N-[(5-methyl-3-pyridinyl)methyl]butan-2-amine
CID 102879048
(1R)-1-(4-fluorophenyl)-N-[(5-methyl-3-pyridinyl)methyl]ethanamine
CID 102880962
N-[(5-methyl-3-pyridinyl)methyl]formamide
CID 142430826

Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-methoxy-N-[(5-methyl-3-pyridinyl)methyl]butan-2-amine?
The IUPAC name of 4-chloro-1-methoxy-N-[(5-methyl-3-pyridinyl)methyl]butan-2-amine (CID 106152389) is 4-chloro-1-methoxy-N-[(5-methyl-3-pyridinyl)methyl]butan-2-amine.
What is the SMILES notation for 4-chloro-1-methoxy-N-[(5-methyl-3-pyridinyl)methyl]butan-2-amine?
The canonical SMILES for 4-chloro-1-methoxy-N-[(5-methyl-3-pyridinyl)methyl]butan-2-amine is COCC(CCCl)NCc1cncc(C)c1.
What is the InChIKey of 4-chloro-1-methoxy-N-[(5-methyl-3-pyridinyl)methyl]butan-2-amine?
The InChIKey is YZOLSUFXGYFHMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19ClN2O/c1-10-5-11(7-14-6-10)8-15-12(3-4-13)9-16-2/h5-7,12,15H,3-4,8-9H2,1-2H3.
What are the key properties of 4-chloro-1-methoxy-N-[(5-methyl-3-pyridinyl)methyl]butan-2-amine?
4-chloro-1-methoxy-N-[(5-methyl-3-pyridinyl)methyl]butan-2-amine has a molecular weight of 242.75 g/mol, XLogP of 2.12, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-methoxy-N-[(5-methyl-3-pyridinyl)methyl]butan-2-amine is sourced from PubChem (CID 106152389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).