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

C13H21ClN2O — CID 65025177

IUPAC3-chloro-N-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]butan-1-amine
SMILESCOc1c(C)cnc(CNCCC(C)Cl)c1C
InChIInChI=1S/C13H21ClN2O/c1-9-7-16-12(11(3)13(9)17-4)8-15-6-5-10(2)14/h7,10,15H,5-6,8H2,1-4H3
InChIKeyNVUDHYQUBXVQLY-UHFFFAOYSA-N
MW256.78 g/mol
LogP2.81
Rot. Bonds6

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

3-chloro-N-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]butan-1-amine (PubChem CID 65025177) has the molecular formula C13H21ClN2O and a molecular weight of 256.78 g/mol. Its IUPAC name is 3-chloro-N-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]butan-1-amine.

Molecular Properties

Compound Name3-chloro-N-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]butan-1-amine
PubChem CID65025177
Molecular FormulaC13H21ClN2O
Molecular Weight256.78 g/mol
Exact Mass256.13
IUPAC Name3-chloro-N-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]butan-1-amine
SMILESCOc1c(C)cnc(CNCCC(C)Cl)c1C
InChIInChI=1S/C13H21ClN2O/c1-9-7-16-12(11(3)13(9)17-4)8-15-6-5-10(2)14/h7,10,15H,5-6,8H2,1-4H3
InChIKeyNVUDHYQUBXVQLY-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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

3-chloro-4-methoxy-N-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]butan-1-amine
CID 106242426
4-chloro-N-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-2-methylbutan-1-amine
CID 66089924
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]-N',N'-di(propan-2-yl)ethane-1,2-diamine
CID 28568814
4-chloro-N-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]butan-2-amine
CID 83188547
3-ethoxy-N-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]propan-1-amine
CID 28584690
4-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylamino]butanoic acid
CID 43473380
N-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-2-(4-methoxyphenyl)ethanamine
CID 43826046
2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylamino]-4-methylpentan-1-ol
CID 61246593
N-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-2-methylpentan-3-amine
CID 54954917
N'-cyclopropyl-N-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-N'-methylethane-1,2-diamine
CID 62977612
1-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylamino]-2,4-dimethylpentan-2-ol
CID 66180990

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]butan-1-amine?
The IUPAC name of 3-chloro-N-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]butan-1-amine (CID 65025177) is 3-chloro-N-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]butan-1-amine.
What is the SMILES notation for 3-chloro-N-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]butan-1-amine?
The canonical SMILES for 3-chloro-N-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]butan-1-amine is COc1c(C)cnc(CNCCC(C)Cl)c1C.
What is the InChIKey of 3-chloro-N-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]butan-1-amine?
The InChIKey is NVUDHYQUBXVQLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21ClN2O/c1-9-7-16-12(11(3)13(9)17-4)8-15-6-5-10(2)14/h7,10,15H,5-6,8H2,1-4H3.
What are the key properties of 3-chloro-N-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]butan-1-amine?
3-chloro-N-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]butan-1-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 3-chloro-N-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]butan-1-amine is sourced from PubChem (CID 65025177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).