4-[[1-methoxypropan-2-yl(methyl)amino]methyl]benzenecarboximidamide

C13H21N3O — CID 54946663

IUPAC4-[[1-methoxypropan-2-yl(methyl)amino]methyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(CN(C)C(C)COC)cc1
InChIInChI=1S/C13H21N3O/c1-10(9-17-3)16(2)8-11-4-6-12(7-5-11)13(14)15/h4-7,10H,8-9H2,1-3H3,(H3,14,15)
InChIKeyVRRJXYNHWBHKPV-UHFFFAOYSA-N
MW235.33 g/mol
LogP1.44
Rot. Bonds6

About 4-[[1-methoxypropan-2-yl(methyl)amino]methyl]benzenecarboximidamide

4-[[1-methoxypropan-2-yl(methyl)amino]methyl]benzenecarboximidamide (PubChem CID 54946663) has the molecular formula C13H21N3O and a molecular weight of 235.33 g/mol. Its IUPAC name is 4-[[1-methoxypropan-2-yl(methyl)amino]methyl]benzenecarboximidamide.

Molecular Properties

Compound Name4-[[1-methoxypropan-2-yl(methyl)amino]methyl]benzenecarboximidamide
PubChem CID54946663
Molecular FormulaC13H21N3O
Molecular Weight235.33 g/mol
Exact Mass235.17
IUPAC Name4-[[1-methoxypropan-2-yl(methyl)amino]methyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(CN(C)C(C)COC)cc1
InChIInChI=1S/C13H21N3O/c1-10(9-17-3)16(2)8-11-4-6-12(7-5-11)13(14)15/h4-7,10H,8-9H2,1-3H3,(H3,14,15)
InChIKeyVRRJXYNHWBHKPV-UHFFFAOYSA-N
XLogP1.44
TPSA62.34 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.33
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

4-[[3,3-dimethylbutan-2-yl(methyl)amino]methyl]benzenecarboximidamide
CID 55010658
N-[[4-(aminomethyl)phenyl]methyl]-1-methoxy-N-methylpropan-2-amine
CID 61453087
4-[[1-(dimethylamino)propan-2-yl-ethylamino]methyl]benzenecarboximidamide
CID 103189217
4-[[bis(2-methylpropyl)amino]methyl]benzenecarboximidamide
CID 61377517
1-[(4-carbamimidoylphenyl)methyl]-1-methoxyurea
CID 91049335
4-[[methyl(2-methylbutan-2-yl)amino]methyl]benzenecarboximidamide
CID 63981703
4-[(4-methoxyphenyl)methyl-methylamino]benzenecarboximidamide
CID 61417684
4-[[2-(dimethylamino)ethyl-methylamino]methyl]benzenecarboximidamide
CID 63693518
4-ethylbenzenecarboximidamide;hydrochloride
CID 15564107
1-methoxy-N-methyl-N-[[4-[2-(propan-2-ylamino)ethyl]phenyl]methyl]propan-2-amine
CID 105347285
3-[[methyl(4-methylpentan-2-yl)amino]methyl]benzenecarboximidamide
CID 54999579
4-[[3-(dimethylamino)propyl-methylamino]methyl]benzenecarboximidamide
CID 63694374

Frequently Asked Questions

What is the IUPAC name of 4-[[1-methoxypropan-2-yl(methyl)amino]methyl]benzenecarboximidamide?
The IUPAC name of 4-[[1-methoxypropan-2-yl(methyl)amino]methyl]benzenecarboximidamide (CID 54946663) is 4-[[1-methoxypropan-2-yl(methyl)amino]methyl]benzenecarboximidamide.
What is the SMILES notation for 4-[[1-methoxypropan-2-yl(methyl)amino]methyl]benzenecarboximidamide?
The canonical SMILES for 4-[[1-methoxypropan-2-yl(methyl)amino]methyl]benzenecarboximidamide is [H]/N=C(\N)c1ccc(CN(C)C(C)COC)cc1.
What is the InChIKey of 4-[[1-methoxypropan-2-yl(methyl)amino]methyl]benzenecarboximidamide?
The InChIKey is VRRJXYNHWBHKPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O/c1-10(9-17-3)16(2)8-11-4-6-12(7-5-11)13(14)15/h4-7,10H,8-9H2,1-3H3,(H3,14,15).
What are the key properties of 4-[[1-methoxypropan-2-yl(methyl)amino]methyl]benzenecarboximidamide?
4-[[1-methoxypropan-2-yl(methyl)amino]methyl]benzenecarboximidamide has a molecular weight of 235.33 g/mol, XLogP of 1.44, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-methoxypropan-2-yl(methyl)amino]methyl]benzenecarboximidamide is sourced from PubChem (CID 54946663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).