3-[(5-amino-3-bromo-4-methyl-2-pyridinyl)amino]-4,4-dimethylpentan-1-ol

C13H22BrN3O — CID 114176742

IUPAC3-[(5-amino-3-bromo-4-methyl-2-pyridinyl)amino]-4,4-dimethylpentan-1-ol
SMILESCc1c(N)cnc(NC(CCO)C(C)(C)C)c1Br
InChIInChI=1S/C13H22BrN3O/c1-8-9(15)7-16-12(11(8)14)17-10(5-6-18)13(2,3)4/h7,10,18H,5-6,15H2,1-4H3,(H,16,17)
InChIKeyADGTXHQRAULYEQ-UHFFFAOYSA-N
MW316.24 g/mol
LogP2.94
Rot. Bonds4

About 3-[(5-amino-3-bromo-4-methyl-2-pyridinyl)amino]-4,4-dimethylpentan-1-ol

3-[(5-amino-3-bromo-4-methyl-2-pyridinyl)amino]-4,4-dimethylpentan-1-ol (PubChem CID 114176742) has the molecular formula C13H22BrN3O and a molecular weight of 316.24 g/mol. Its IUPAC name is 3-[(5-amino-3-bromo-4-methyl-2-pyridinyl)amino]-4,4-dimethylpentan-1-ol.

Molecular Properties

Compound Name3-[(5-amino-3-bromo-4-methyl-2-pyridinyl)amino]-4,4-dimethylpentan-1-ol
PubChem CID114176742
Molecular FormulaC13H22BrN3O
Molecular Weight316.24 g/mol
Exact Mass315.09
IUPAC Name3-[(5-amino-3-bromo-4-methyl-2-pyridinyl)amino]-4,4-dimethylpentan-1-ol
SMILESCc1c(N)cnc(NC(CCO)C(C)(C)C)c1Br
InChIInChI=1S/C13H22BrN3O/c1-8-9(15)7-16-12(11(8)14)17-10(5-6-18)13(2,3)4/h7,10,18H,5-6,15H2,1-4H3,(H,16,17)
InChIKeyADGTXHQRAULYEQ-UHFFFAOYSA-N
XLogP2.94
TPSA71.17 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.24
LogP ≤ 52.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[(5-amino-3-bromo-4-methyl-2-pyridinyl)amino]methyl]pentan-1-ol
CID 104507039
3-[(5-aminopyrimidin-4-yl)amino]-4,4-dimethylpentan-1-ol
CID 106348369
3-[(6-hydrazinyl-5-methylpyrimidin-4-yl)amino]-4,4-dimethylpentan-1-ol
CID 106358458
3-bromo-2-N-ethyl-4-methylpyridine-2,5-diamine
CID 104506234
3-bromo-4-methyl-2-N-(6-methylheptan-2-yl)pyridine-2,5-diamine
CID 104506559
2-[(5-amino-3-bromo-4-methyl-2-pyridinyl)amino]-2-methylbutan-1-ol
CID 104506915
1-[(5-amino-3-bromo-4-methyl-2-pyridinyl)amino]-2-methyl-3-methylsulfanylpropan-2-ol
CID 106244071
3-[(5-amino-3-bromo-4-methyl-2-pyridinyl)amino]-2-hydroxypropanamide
CID 106166830
3-bromo-2-N-(1-methoxy-3-methylbutan-2-yl)-4-methylpyridine-2,5-diamine
CID 104506932
2-[2-[(5-amino-3-bromo-4-methyl-2-pyridinyl)amino]ethoxy]ethanol
CID 104506759
3-bromo-4-methyl-2-N-(2-methylbutan-2-yl)pyridine-2,5-diamine
CID 104506284
4,4-dimethyl-3-[(5-methylpyrimidin-2-yl)amino]pentan-1-ol
CID 103858207

Frequently Asked Questions

What is the IUPAC name of 3-[(5-amino-3-bromo-4-methyl-2-pyridinyl)amino]-4,4-dimethylpentan-1-ol?
The IUPAC name of 3-[(5-amino-3-bromo-4-methyl-2-pyridinyl)amino]-4,4-dimethylpentan-1-ol (CID 114176742) is 3-[(5-amino-3-bromo-4-methyl-2-pyridinyl)amino]-4,4-dimethylpentan-1-ol.
What is the SMILES notation for 3-[(5-amino-3-bromo-4-methyl-2-pyridinyl)amino]-4,4-dimethylpentan-1-ol?
The canonical SMILES for 3-[(5-amino-3-bromo-4-methyl-2-pyridinyl)amino]-4,4-dimethylpentan-1-ol is Cc1c(N)cnc(NC(CCO)C(C)(C)C)c1Br.
What is the InChIKey of 3-[(5-amino-3-bromo-4-methyl-2-pyridinyl)amino]-4,4-dimethylpentan-1-ol?
The InChIKey is ADGTXHQRAULYEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22BrN3O/c1-8-9(15)7-16-12(11(8)14)17-10(5-6-18)13(2,3)4/h7,10,18H,5-6,15H2,1-4H3,(H,16,17).
What are the key properties of 3-[(5-amino-3-bromo-4-methyl-2-pyridinyl)amino]-4,4-dimethylpentan-1-ol?
3-[(5-amino-3-bromo-4-methyl-2-pyridinyl)amino]-4,4-dimethylpentan-1-ol has a molecular weight of 316.24 g/mol, XLogP of 2.94, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-amino-3-bromo-4-methyl-2-pyridinyl)amino]-4,4-dimethylpentan-1-ol is sourced from PubChem (CID 114176742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).