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

C13H21ClN2O — CID 83188547

IUPAC4-chloro-N-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]butan-2-amine
SMILESCOc1c(C)cnc(CNC(C)CCCl)c1C
InChIInChI=1S/C13H21ClN2O/c1-9-7-16-12(11(3)13(9)17-4)8-15-10(2)5-6-14/h7,10,15H,5-6,8H2,1-4H3
InChIKeyOARARBCYQGCJLQ-UHFFFAOYSA-N
MW256.78 g/mol
LogP2.81
Rot. Bonds6

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

4-chloro-N-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]butan-2-amine (PubChem CID 83188547) has the molecular formula C13H21ClN2O and a molecular weight of 256.78 g/mol. Its IUPAC name is 4-chloro-N-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]butan-2-amine.

Molecular Properties

Compound Name4-chloro-N-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]butan-2-amine
PubChem CID83188547
Molecular FormulaC13H21ClN2O
Molecular Weight256.78 g/mol
Exact Mass256.13
IUPAC Name4-chloro-N-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]butan-2-amine
SMILESCOc1c(C)cnc(CNC(C)CCCl)c1C
InChIInChI=1S/C13H21ClN2O/c1-9-7-16-12(11(3)13(9)17-4)8-15-10(2)5-6-14/h7,10,15H,5-6,8H2,1-4H3
InChIKeyOARARBCYQGCJLQ-UHFFFAOYSA-N
XLogP2.81
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.78
LogP ≤ 52.81
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

4-chloro-N-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-2-methylbutan-1-amine
CID 66089924
N-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-1-phenylpropan-2-amine
CID 63011439
N-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-2-methylpentan-3-amine
CID 54954917
3-chloro-N-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]butan-1-amine
CID 65025177
(1R)-N-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-1-pyridin-2-ylethanamine
CID 81406746
2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylamino]-4-methylpentan-1-ol
CID 61246593
2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylamino]butan-1-ol
CID 43499789
3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylamino]-4,4-dimethylpentan-1-ol
CID 103949908
2-methoxy-N-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]propan-1-amine
CID 102698009
N-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-1-thiophen-2-ylethanamine
CID 43534519
2-[3-chloro-2-(chloromethyl)propyl]-4-methoxy-3,5-dimethylpyridine
CID 79447743
1-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-2-methyl-3-(5-methylhexan-2-yl)guanidine
CID 111204308

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]butan-2-amine?
The IUPAC name of 4-chloro-N-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]butan-2-amine (CID 83188547) is 4-chloro-N-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]butan-2-amine.
What is the SMILES notation for 4-chloro-N-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]butan-2-amine?
The canonical SMILES for 4-chloro-N-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]butan-2-amine is COc1c(C)cnc(CNC(C)CCCl)c1C.
What is the InChIKey of 4-chloro-N-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]butan-2-amine?
The InChIKey is OARARBCYQGCJLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21ClN2O/c1-9-7-16-12(11(3)13(9)17-4)8-15-10(2)5-6-14/h7,10,15H,5-6,8H2,1-4H3.
What are the key properties of 4-chloro-N-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]butan-2-amine?
4-chloro-N-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]butan-2-amine has a molecular weight of 256.78 g/mol, XLogP of 2.81, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]butan-2-amine is sourced from PubChem (CID 83188547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).