3-[[3-hydroxypropyl(propan-2-yl)amino]methyl]pyridine-2-carboximidamide

C13H22N4O — CID 62894556

IUPAC3-[[3-hydroxypropyl(propan-2-yl)amino]methyl]pyridine-2-carboximidamide
SMILES[H]/N=C(\N)c1ncccc1CN(CCCO)C(C)C
InChIInChI=1S/C13H22N4O/c1-10(2)17(7-4-8-18)9-11-5-3-6-16-12(11)13(14)15/h3,5-6,10,18H,4,7-9H2,1-2H3,(H3,14,15)
InChIKeyLXPALVQSTRNSTD-UHFFFAOYSA-N
MW250.35 g/mol
LogP0.96
Rot. Bonds7

About 3-[[3-hydroxypropyl(propan-2-yl)amino]methyl]pyridine-2-carboximidamide

3-[[3-hydroxypropyl(propan-2-yl)amino]methyl]pyridine-2-carboximidamide (PubChem CID 62894556) has the molecular formula C13H22N4O and a molecular weight of 250.35 g/mol. Its IUPAC name is 3-[[3-hydroxypropyl(propan-2-yl)amino]methyl]pyridine-2-carboximidamide.

Molecular Properties

Compound Name3-[[3-hydroxypropyl(propan-2-yl)amino]methyl]pyridine-2-carboximidamide
PubChem CID62894556
Molecular FormulaC13H22N4O
Molecular Weight250.35 g/mol
Exact Mass250.18
IUPAC Name3-[[3-hydroxypropyl(propan-2-yl)amino]methyl]pyridine-2-carboximidamide
SMILES[H]/N=C(\N)c1ncccc1CN(CCCO)C(C)C
InChIInChI=1S/C13H22N4O/c1-10(2)17(7-4-8-18)9-11-5-3-6-16-12(11)13(14)15/h3,5-6,10,18H,4,7-9H2,1-2H3,(H3,14,15)
InChIKeyLXPALVQSTRNSTD-UHFFFAOYSA-N
XLogP0.96
TPSA86.23 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.35
LogP ≤ 50.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

3-[[2-hydroxyethyl(methyl)amino]methyl]pyridine-2-carboximidamide
CID 62894381
3-[[2-hydroxypropyl(methyl)amino]methyl]pyridine-2-carboximidamide
CID 62895415
3-(diethylaminomethyl)pyridine-2-carboximidamide
CID 62895902
3-[[2-(dimethylamino)ethyl-methylamino]methyl]pyridine-2-carboximidamide
CID 63694039
3-[[methyl(2-propan-2-yloxyethyl)amino]methyl]pyridine-2-carboximidamide
CID 81056406
3-[(N-methylanilino)methyl]pyridine-2-carboximidamide
CID 55128400
3-[(N-butylanilino)methyl]pyridine-2-carboximidamide
CID 64585399
3-[[methyl(thiophen-3-ylmethyl)amino]methyl]pyridine-2-carboximidamide
CID 62893526
3-[(N-ethyl-2-methylanilino)methyl]pyridine-2-carboximidamide
CID 62895735
3-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]pyridine-2-carboximidamide
CID 62894387
3-propan-2-ylpyridine-2-carboximidamide
CID 131699759
3-[[(3-methoxyphenyl)methyl-methylamino]methyl]pyridine-2-carboximidamide
CID 62894551

Frequently Asked Questions

What is the IUPAC name of 3-[[3-hydroxypropyl(propan-2-yl)amino]methyl]pyridine-2-carboximidamide?
The IUPAC name of 3-[[3-hydroxypropyl(propan-2-yl)amino]methyl]pyridine-2-carboximidamide (CID 62894556) is 3-[[3-hydroxypropyl(propan-2-yl)amino]methyl]pyridine-2-carboximidamide.
What is the SMILES notation for 3-[[3-hydroxypropyl(propan-2-yl)amino]methyl]pyridine-2-carboximidamide?
The canonical SMILES for 3-[[3-hydroxypropyl(propan-2-yl)amino]methyl]pyridine-2-carboximidamide is [H]/N=C(\N)c1ncccc1CN(CCCO)C(C)C.
What is the InChIKey of 3-[[3-hydroxypropyl(propan-2-yl)amino]methyl]pyridine-2-carboximidamide?
The InChIKey is LXPALVQSTRNSTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4O/c1-10(2)17(7-4-8-18)9-11-5-3-6-16-12(11)13(14)15/h3,5-6,10,18H,4,7-9H2,1-2H3,(H3,14,15).
What are the key properties of 3-[[3-hydroxypropyl(propan-2-yl)amino]methyl]pyridine-2-carboximidamide?
3-[[3-hydroxypropyl(propan-2-yl)amino]methyl]pyridine-2-carboximidamide has a molecular weight of 250.35 g/mol, XLogP of 0.96, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-hydroxypropyl(propan-2-yl)amino]methyl]pyridine-2-carboximidamide is sourced from PubChem (CID 62894556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).