2-[(4-hydroxyoxan-4-yl)methyl-methylamino]benzenecarboximidamide

C14H21N3O2 — CID 114949747

IUPAC2-[(4-hydroxyoxan-4-yl)methyl-methylamino]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccccc1N(C)CC1(O)CCOCC1
InChIInChI=1S/C14H21N3O2/c1-17(10-14(18)6-8-19-9-7-14)12-5-3-2-4-11(12)13(15)16/h2-5,18H,6-10H2,1H3,(H3,15,16)
InChIKeyXTNZYHDLWJOQKX-UHFFFAOYSA-N
MW263.34 g/mol
LogP0.95
Rot. Bonds4

About 2-[(4-hydroxyoxan-4-yl)methyl-methylamino]benzenecarboximidamide

2-[(4-hydroxyoxan-4-yl)methyl-methylamino]benzenecarboximidamide (PubChem CID 114949747) has the molecular formula C14H21N3O2 and a molecular weight of 263.34 g/mol. Its IUPAC name is 2-[(4-hydroxyoxan-4-yl)methyl-methylamino]benzenecarboximidamide.

Molecular Properties

Compound Name2-[(4-hydroxyoxan-4-yl)methyl-methylamino]benzenecarboximidamide
PubChem CID114949747
Molecular FormulaC14H21N3O2
Molecular Weight263.34 g/mol
Exact Mass263.16
IUPAC Name2-[(4-hydroxyoxan-4-yl)methyl-methylamino]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccccc1N(C)CC1(O)CCOCC1
InChIInChI=1S/C14H21N3O2/c1-17(10-14(18)6-8-19-9-7-14)12-5-3-2-4-11(12)13(15)16/h2-5,18H,6-10H2,1H3,(H3,15,16)
InChIKeyXTNZYHDLWJOQKX-UHFFFAOYSA-N
XLogP0.95
TPSA82.57 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 50.95
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

5-bromo-2-[(4-hydroxyoxan-4-yl)methyl-methylamino]benzenecarboximidamide
CID 114949754
N'-hydroxy-2-[(4-hydroxyoxan-4-yl)methyl-methylamino]benzenecarboximidamide
CID 114949677
2-bromo-6-[(4-hydroxyoxan-4-yl)methyl-methylamino]benzenecarboximidamide
CID 114949762
4-[(3-amino-N,2-dimethylanilino)methyl]oxan-4-ol
CID 114947739
4-[(2-amino-3-fluoro-N-methylanilino)methyl]oxan-4-ol
CID 114947799
4-[[2-(1-hydroxypropyl)-N-methylanilino]methyl]oxan-4-ol
CID 114950338
5-chloro-2-[(1-hydroxycyclopentyl)methyl-methylamino]benzenecarboximidamide
CID 114949729
4-[(2-amino-3-ethoxy-N-methylanilino)methyl]oxan-4-ol
CID 114947773
N'-hydroxy-2-[(4-hydroxyoxan-4-yl)methyl-methylamino]-5-methylbenzenecarboximidamide
CID 107930031
2-[2-hydroxypropyl(methyl)amino]benzenecarboximidamide
CID 62334639
2-[3-(dimethylamino)propyl-methylamino]benzenecarboximidamide
CID 63694371
1-[2-[(1-hydroxycyclopentyl)methyl-methylamino]phenyl]ethanone
CID 114949916

Frequently Asked Questions

What is the IUPAC name of 2-[(4-hydroxyoxan-4-yl)methyl-methylamino]benzenecarboximidamide?
The IUPAC name of 2-[(4-hydroxyoxan-4-yl)methyl-methylamino]benzenecarboximidamide (CID 114949747) is 2-[(4-hydroxyoxan-4-yl)methyl-methylamino]benzenecarboximidamide.
What is the SMILES notation for 2-[(4-hydroxyoxan-4-yl)methyl-methylamino]benzenecarboximidamide?
The canonical SMILES for 2-[(4-hydroxyoxan-4-yl)methyl-methylamino]benzenecarboximidamide is [H]/N=C(\N)c1ccccc1N(C)CC1(O)CCOCC1.
What is the InChIKey of 2-[(4-hydroxyoxan-4-yl)methyl-methylamino]benzenecarboximidamide?
The InChIKey is XTNZYHDLWJOQKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O2/c1-17(10-14(18)6-8-19-9-7-14)12-5-3-2-4-11(12)13(15)16/h2-5,18H,6-10H2,1H3,(H3,15,16).
What are the key properties of 2-[(4-hydroxyoxan-4-yl)methyl-methylamino]benzenecarboximidamide?
2-[(4-hydroxyoxan-4-yl)methyl-methylamino]benzenecarboximidamide has a molecular weight of 263.34 g/mol, XLogP of 0.95, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-hydroxyoxan-4-yl)methyl-methylamino]benzenecarboximidamide is sourced from PubChem (CID 114949747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).