1-(5-bromo-2-pyridinyl)-4-methoxy-N-propylbutan-1-amine

C13H21BrN2O — CID 114856960

IUPAC1-(5-bromo-2-pyridinyl)-4-methoxy-N-propylbutan-1-amine
SMILESCCCNC(CCCOC)c1ccc(Br)cn1
InChIInChI=1S/C13H21BrN2O/c1-3-8-15-12(5-4-9-17-2)13-7-6-11(14)10-16-13/h6-7,10,12,15H,3-5,8-9H2,1-2H3
InChIKeyZKNAJOMMVMRBBK-UHFFFAOYSA-N
MW301.23 g/mol
LogP3.31
Rot. Bonds8

About 1-(5-bromo-2-pyridinyl)-4-methoxy-N-propylbutan-1-amine

1-(5-bromo-2-pyridinyl)-4-methoxy-N-propylbutan-1-amine (PubChem CID 114856960) has the molecular formula C13H21BrN2O and a molecular weight of 301.23 g/mol. Its IUPAC name is 1-(5-bromo-2-pyridinyl)-4-methoxy-N-propylbutan-1-amine.

Molecular Properties

Compound Name1-(5-bromo-2-pyridinyl)-4-methoxy-N-propylbutan-1-amine
PubChem CID114856960
Molecular FormulaC13H21BrN2O
Molecular Weight301.23 g/mol
Exact Mass300.08
IUPAC Name1-(5-bromo-2-pyridinyl)-4-methoxy-N-propylbutan-1-amine
SMILESCCCNC(CCCOC)c1ccc(Br)cn1
InChIInChI=1S/C13H21BrN2O/c1-3-8-15-12(5-4-9-17-2)13-7-6-11(14)10-16-13/h6-7,10,12,15H,3-5,8-9H2,1-2H3
InChIKeyZKNAJOMMVMRBBK-UHFFFAOYSA-N
XLogP3.31
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.23
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(4-bromothiophen-2-yl)-4-methoxy-N-propylbutan-1-amine
CID 115633537
1-(2-bromo-3-methylphenyl)-4-methoxy-N-propylbutan-1-amine
CID 107985503
1-(2-ethoxyphenyl)-4-methoxy-N-propylbutan-1-amine
CID 65091772
N-(3-methoxypropyl)-1-pyridin-2-ylbutan-1-amine
CID 115872086
N-[1-(5-bromo-2-pyridinyl)-2-(2,3-dichlorophenyl)ethyl]propan-1-amine
CID 107309029
4-methoxy-1-(1-phenylpyrazol-3-yl)-N-propylbutan-1-amine
CID 105190345
1-(3-fluoro-4-pyridinyl)-4-methoxy-N-propylbutan-1-amine
CID 113447246
1-(5-methoxy-2-pyridinyl)-N-propylpropan-1-amine
CID 112584694
4-methoxy-1-(4-methyl-1,3-thiazol-5-yl)-N-propylbutan-1-amine
CID 105190197
5-chloro-3-[4-methoxy-1-(propylamino)butyl]pyridin-2-amine
CID 65092647
1-(2-chloro-4-methylphenyl)-4-methoxy-N-propylbutan-1-amine
CID 106858855
4-methoxy-1-(2,3,4,5,6-pentafluorophenyl)-N-propylbutan-1-amine
CID 105054797

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-2-pyridinyl)-4-methoxy-N-propylbutan-1-amine?
The IUPAC name of 1-(5-bromo-2-pyridinyl)-4-methoxy-N-propylbutan-1-amine (CID 114856960) is 1-(5-bromo-2-pyridinyl)-4-methoxy-N-propylbutan-1-amine.
What is the SMILES notation for 1-(5-bromo-2-pyridinyl)-4-methoxy-N-propylbutan-1-amine?
The canonical SMILES for 1-(5-bromo-2-pyridinyl)-4-methoxy-N-propylbutan-1-amine is CCCNC(CCCOC)c1ccc(Br)cn1.
What is the InChIKey of 1-(5-bromo-2-pyridinyl)-4-methoxy-N-propylbutan-1-amine?
The InChIKey is ZKNAJOMMVMRBBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21BrN2O/c1-3-8-15-12(5-4-9-17-2)13-7-6-11(14)10-16-13/h6-7,10,12,15H,3-5,8-9H2,1-2H3.
What are the key properties of 1-(5-bromo-2-pyridinyl)-4-methoxy-N-propylbutan-1-amine?
1-(5-bromo-2-pyridinyl)-4-methoxy-N-propylbutan-1-amine has a molecular weight of 301.23 g/mol, XLogP of 3.31, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-2-pyridinyl)-4-methoxy-N-propylbutan-1-amine is sourced from PubChem (CID 114856960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).