5-[[cyclopropyl(3-methylbutyl)amino]methyl]-2-methoxybenzenecarboximidamide

C17H27N3O — CID 79005303

IUPAC5-[[cyclopropyl(3-methylbutyl)amino]methyl]-2-methoxybenzenecarboximidamide
SMILES[H]/N=C(\N)c1cc(CN(CCC(C)C)C2CC2)ccc1OC
InChIInChI=1S/C17H27N3O/c1-12(2)8-9-20(14-5-6-14)11-13-4-7-16(21-3)15(10-13)17(18)19/h4,7,10,12,14H,5-6,8-9,11H2,1-3H3,(H3,18,19)
InChIKeyHCXIVKUVSDNCNI-UHFFFAOYSA-N
MW289.42 g/mol
LogP2.99
Rot. Bonds8

About 5-[[cyclopropyl(3-methylbutyl)amino]methyl]-2-methoxybenzenecarboximidamide

5-[[cyclopropyl(3-methylbutyl)amino]methyl]-2-methoxybenzenecarboximidamide (PubChem CID 79005303) has the molecular formula C17H27N3O and a molecular weight of 289.42 g/mol. Its IUPAC name is 5-[[cyclopropyl(3-methylbutyl)amino]methyl]-2-methoxybenzenecarboximidamide.

Molecular Properties

Compound Name5-[[cyclopropyl(3-methylbutyl)amino]methyl]-2-methoxybenzenecarboximidamide
PubChem CID79005303
Molecular FormulaC17H27N3O
Molecular Weight289.42 g/mol
Exact Mass289.22
IUPAC Name5-[[cyclopropyl(3-methylbutyl)amino]methyl]-2-methoxybenzenecarboximidamide
SMILES[H]/N=C(\N)c1cc(CN(CCC(C)C)C2CC2)ccc1OC
InChIInChI=1S/C17H27N3O/c1-12(2)8-9-20(14-5-6-14)11-13-4-7-16(21-3)15(10-13)17(18)19/h4,7,10,12,14H,5-6,8-9,11H2,1-3H3,(H3,18,19)
InChIKeyHCXIVKUVSDNCNI-UHFFFAOYSA-N
XLogP2.99
TPSA62.34 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.42
LogP ≤ 52.99
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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Frequently Asked Questions

What is the IUPAC name of 5-[[cyclopropyl(3-methylbutyl)amino]methyl]-2-methoxybenzenecarboximidamide?
The IUPAC name of 5-[[cyclopropyl(3-methylbutyl)amino]methyl]-2-methoxybenzenecarboximidamide (CID 79005303) is 5-[[cyclopropyl(3-methylbutyl)amino]methyl]-2-methoxybenzenecarboximidamide.
What is the SMILES notation for 5-[[cyclopropyl(3-methylbutyl)amino]methyl]-2-methoxybenzenecarboximidamide?
The canonical SMILES for 5-[[cyclopropyl(3-methylbutyl)amino]methyl]-2-methoxybenzenecarboximidamide is [H]/N=C(\N)c1cc(CN(CCC(C)C)C2CC2)ccc1OC.
What is the InChIKey of 5-[[cyclopropyl(3-methylbutyl)amino]methyl]-2-methoxybenzenecarboximidamide?
The InChIKey is HCXIVKUVSDNCNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O/c1-12(2)8-9-20(14-5-6-14)11-13-4-7-16(21-3)15(10-13)17(18)19/h4,7,10,12,14H,5-6,8-9,11H2,1-3H3,(H3,18,19).
What are the key properties of 5-[[cyclopropyl(3-methylbutyl)amino]methyl]-2-methoxybenzenecarboximidamide?
5-[[cyclopropyl(3-methylbutyl)amino]methyl]-2-methoxybenzenecarboximidamide has a molecular weight of 289.42 g/mol, XLogP of 2.99, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[cyclopropyl(3-methylbutyl)amino]methyl]-2-methoxybenzenecarboximidamide is sourced from PubChem (CID 79005303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).