3-[(3-bromo-4-pyridinyl)-(2-methylpropyl)amino]-N'-hydroxypropanimidamide

C12H19BrN4O — CID 113451993

IUPAC3-[(3-bromo-4-pyridinyl)-(2-methylpropyl)amino]-N'-hydroxypropanimidamide
SMILESCC(C)CN(CC/C(N)=N/O)c1ccncc1Br
InChIInChI=1S/C12H19BrN4O/c1-9(2)8-17(6-4-12(14)16-18)11-3-5-15-7-10(11)13/h3,5,7,9,18H,4,6,8H2,1-2H3,(H2,14,16)
InChIKeyOXMULTMJZXGSFO-UHFFFAOYSA-N
MW315.22 g/mol
LogP2.44
Rot. Bonds6

About 3-[(3-bromo-4-pyridinyl)-(2-methylpropyl)amino]-N'-hydroxypropanimidamide

3-[(3-bromo-4-pyridinyl)-(2-methylpropyl)amino]-N'-hydroxypropanimidamide (PubChem CID 113451993) has the molecular formula C12H19BrN4O and a molecular weight of 315.22 g/mol. Its IUPAC name is 3-[(3-bromo-4-pyridinyl)-(2-methylpropyl)amino]-N'-hydroxypropanimidamide.

Molecular Properties

Compound Name3-[(3-bromo-4-pyridinyl)-(2-methylpropyl)amino]-N'-hydroxypropanimidamide
PubChem CID113451993
Molecular FormulaC12H19BrN4O
Molecular Weight315.22 g/mol
Exact Mass314.07
IUPAC Name3-[(3-bromo-4-pyridinyl)-(2-methylpropyl)amino]-N'-hydroxypropanimidamide
SMILESCC(C)CN(CC/C(N)=N/O)c1ccncc1Br
InChIInChI=1S/C12H19BrN4O/c1-9(2)8-17(6-4-12(14)16-18)11-3-5-15-7-10(11)13/h3,5,7,9,18H,4,6,8H2,1-2H3,(H2,14,16)
InChIKeyOXMULTMJZXGSFO-UHFFFAOYSA-N
XLogP2.44
TPSA74.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.22
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N'-(3-bromo-4-pyridinyl)-N'-(2-methylpropyl)ethane-1,2-diamine
CID 104779291
3-[(5-bromopyrimidin-2-yl)-(2-methylpropyl)amino]-N'-hydroxypropanimidamide
CID 77009104
3-[(3-bromo-4-pyridinyl)-cyclopropylamino]-N'-hydroxypropanimidamide
CID 104776684
2-[(3-bromo-4-pyridinyl)-(2,2-difluoroethyl)amino]ethanol
CID 107484125
3-[(3-bromo-4-pyridinyl)-propan-2-ylamino]propanethioamide
CID 104776587
N'-hydroxy-3-[2-methylpropyl-[5-(trifluoromethyl)-2-pyridinyl]amino]propanimidamide
CID 76917211
3-[(3,5-difluoro-2-pyridinyl)-(2-methylpropyl)amino]-N'-hydroxypropanimidamide
CID 103958279
N-[(3Z)-3-amino-3-hydroxyiminopropyl]-N-(2-methylpropyl)pyrazine-2-carboxamide
CID 55049875
N'-hydroxy-3-[(4-methyl-3-oxopyrazin-2-yl)-(2-methylpropyl)amino]propanimidamide
CID 76981244
3-[(3-chloro-4-pyridinyl)-(pyridin-3-ylmethyl)amino]-N'-hydroxypropanimidamide
CID 79835452
3-bromo-N-(2-chloroethyl)-N-(2,2-difluoroethyl)pyridin-4-amine
CID 107490053
3-[(5-bromoisoquinolin-1-yl)-propan-2-ylamino]-N'-hydroxypropanimidamide
CID 106537048

Frequently Asked Questions

What is the IUPAC name of 3-[(3-bromo-4-pyridinyl)-(2-methylpropyl)amino]-N'-hydroxypropanimidamide?
The IUPAC name of 3-[(3-bromo-4-pyridinyl)-(2-methylpropyl)amino]-N'-hydroxypropanimidamide (CID 113451993) is 3-[(3-bromo-4-pyridinyl)-(2-methylpropyl)amino]-N'-hydroxypropanimidamide.
What is the SMILES notation for 3-[(3-bromo-4-pyridinyl)-(2-methylpropyl)amino]-N'-hydroxypropanimidamide?
The canonical SMILES for 3-[(3-bromo-4-pyridinyl)-(2-methylpropyl)amino]-N'-hydroxypropanimidamide is CC(C)CN(CC/C(N)=N/O)c1ccncc1Br.
What is the InChIKey of 3-[(3-bromo-4-pyridinyl)-(2-methylpropyl)amino]-N'-hydroxypropanimidamide?
The InChIKey is OXMULTMJZXGSFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19BrN4O/c1-9(2)8-17(6-4-12(14)16-18)11-3-5-15-7-10(11)13/h3,5,7,9,18H,4,6,8H2,1-2H3,(H2,14,16).
What are the key properties of 3-[(3-bromo-4-pyridinyl)-(2-methylpropyl)amino]-N'-hydroxypropanimidamide?
3-[(3-bromo-4-pyridinyl)-(2-methylpropyl)amino]-N'-hydroxypropanimidamide has a molecular weight of 315.22 g/mol, XLogP of 2.44, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-bromo-4-pyridinyl)-(2-methylpropyl)amino]-N'-hydroxypropanimidamide is sourced from PubChem (CID 113451993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).