2-[[2-hydroxyethyl(pentan-3-yl)amino]methyl]benzenecarboximidamide

C15H25N3O — CID 54994276

IUPAC2-[[2-hydroxyethyl(pentan-3-yl)amino]methyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccccc1CN(CCO)C(CC)CC
InChIInChI=1S/C15H25N3O/c1-3-13(4-2)18(9-10-19)11-12-7-5-6-8-14(12)15(16)17/h5-8,13,19H,3-4,9-11H2,1-2H3,(H3,16,17)
InChIKeyDNLYTCQPAGBVGE-UHFFFAOYSA-N
MW263.38 g/mol
LogP1.95
Rot. Bonds8

About 2-[[2-hydroxyethyl(pentan-3-yl)amino]methyl]benzenecarboximidamide

2-[[2-hydroxyethyl(pentan-3-yl)amino]methyl]benzenecarboximidamide (PubChem CID 54994276) has the molecular formula C15H25N3O and a molecular weight of 263.38 g/mol. Its IUPAC name is 2-[[2-hydroxyethyl(pentan-3-yl)amino]methyl]benzenecarboximidamide.

Molecular Properties

Compound Name2-[[2-hydroxyethyl(pentan-3-yl)amino]methyl]benzenecarboximidamide
PubChem CID54994276
Molecular FormulaC15H25N3O
Molecular Weight263.38 g/mol
Exact Mass263.20
IUPAC Name2-[[2-hydroxyethyl(pentan-3-yl)amino]methyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccccc1CN(CCO)C(CC)CC
InChIInChI=1S/C15H25N3O/c1-3-13(4-2)18(9-10-19)11-12-7-5-6-8-14(12)15(16)17/h5-8,13,19H,3-4,9-11H2,1-2H3,(H3,16,17)
InChIKeyDNLYTCQPAGBVGE-UHFFFAOYSA-N
XLogP1.95
TPSA73.34 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.38
LogP ≤ 51.95
H-Bond Donors ≤ 53
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 2-[[2-hydroxyethyl(pentan-3-yl)amino]methyl]benzenecarboximidamide?
The IUPAC name of 2-[[2-hydroxyethyl(pentan-3-yl)amino]methyl]benzenecarboximidamide (CID 54994276) is 2-[[2-hydroxyethyl(pentan-3-yl)amino]methyl]benzenecarboximidamide.
What is the SMILES notation for 2-[[2-hydroxyethyl(pentan-3-yl)amino]methyl]benzenecarboximidamide?
The canonical SMILES for 2-[[2-hydroxyethyl(pentan-3-yl)amino]methyl]benzenecarboximidamide is [H]/N=C(\N)c1ccccc1CN(CCO)C(CC)CC.
What is the InChIKey of 2-[[2-hydroxyethyl(pentan-3-yl)amino]methyl]benzenecarboximidamide?
The InChIKey is DNLYTCQPAGBVGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N3O/c1-3-13(4-2)18(9-10-19)11-12-7-5-6-8-14(12)15(16)17/h5-8,13,19H,3-4,9-11H2,1-2H3,(H3,16,17).
What are the key properties of 2-[[2-hydroxyethyl(pentan-3-yl)amino]methyl]benzenecarboximidamide?
2-[[2-hydroxyethyl(pentan-3-yl)amino]methyl]benzenecarboximidamide has a molecular weight of 263.38 g/mol, XLogP of 1.95, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-hydroxyethyl(pentan-3-yl)amino]methyl]benzenecarboximidamide is sourced from PubChem (CID 54994276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).