3-chloro-4-[[2-hydroxyethyl(pentan-3-yl)amino]methyl]benzenecarboximidamide

C15H24ClN3O — CID 102667847

IUPAC3-chloro-4-[[2-hydroxyethyl(pentan-3-yl)amino]methyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(CN(CCO)C(CC)CC)c(Cl)c1
InChIInChI=1S/C15H24ClN3O/c1-3-13(4-2)19(7-8-20)10-12-6-5-11(15(17)18)9-14(12)16/h5-6,9,13,20H,3-4,7-8,10H2,1-2H3,(H3,17,18)
InChIKeyHLRKQQUKJHHLNU-UHFFFAOYSA-N
MW297.83 g/mol
LogP2.61
Rot. Bonds8

About 3-chloro-4-[[2-hydroxyethyl(pentan-3-yl)amino]methyl]benzenecarboximidamide

3-chloro-4-[[2-hydroxyethyl(pentan-3-yl)amino]methyl]benzenecarboximidamide (PubChem CID 102667847) has the molecular formula C15H24ClN3O and a molecular weight of 297.83 g/mol. Its IUPAC name is 3-chloro-4-[[2-hydroxyethyl(pentan-3-yl)amino]methyl]benzenecarboximidamide.

Molecular Properties

Compound Name3-chloro-4-[[2-hydroxyethyl(pentan-3-yl)amino]methyl]benzenecarboximidamide
PubChem CID102667847
Molecular FormulaC15H24ClN3O
Molecular Weight297.83 g/mol
Exact Mass297.16
IUPAC Name3-chloro-4-[[2-hydroxyethyl(pentan-3-yl)amino]methyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(CN(CCO)C(CC)CC)c(Cl)c1
InChIInChI=1S/C15H24ClN3O/c1-3-13(4-2)19(7-8-20)10-12-6-5-11(15(17)18)9-14(12)16/h5-6,9,13,20H,3-4,7-8,10H2,1-2H3,(H3,17,18)
InChIKeyHLRKQQUKJHHLNU-UHFFFAOYSA-N
XLogP2.61
TPSA73.34 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.83
LogP ≤ 52.61
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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Related Compounds

3-chloro-4-[[2-hydroxyethyl(pentan-3-yl)amino]methyl]benzamide
CID 102669681
3-chloro-4-[[ethyl(methyl)amino]methyl]benzenecarboximidamide
CID 102667744
2-[[2-hydroxyethyl(pentan-3-yl)amino]methyl]benzenecarboximidamide
CID 54994276
4-[[butyl(methyl)amino]methyl]-3-chlorobenzenecarboximidamide
CID 102667717
4-[[butyl(ethyl)amino]methyl]-3-chlorobenzenecarboximidamide
CID 102667719
3-chloro-4-(hydroxymethyl)benzenecarboximidamide
CID 102668142
3-fluoro-4-[[2-methylpropyl(pentan-3-yl)amino]methyl]benzenecarboximidamide
CID 79490942
3-chloro-4-[[(1-hydroxy-2-methylpropan-2-yl)-methylamino]methyl]benzenecarboximidamide
CID 102668007
3-chloro-4-[[cyclopentyl(methyl)amino]methyl]benzenecarboximidamide
CID 102667749
3-chloro-4-[[2-methoxyethyl(2-methylpropyl)amino]methyl]benzenecarboximidamide
CID 102667838
3-fluoro-4-[[methyl(pentan-3-yl)amino]methyl]benzenecarboximidamide
CID 43571163
2-[(2,6-dichloro-3-pyridinyl)methyl-pentan-3-ylamino]ethanol
CID 106993642

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[[2-hydroxyethyl(pentan-3-yl)amino]methyl]benzenecarboximidamide?
The IUPAC name of 3-chloro-4-[[2-hydroxyethyl(pentan-3-yl)amino]methyl]benzenecarboximidamide (CID 102667847) is 3-chloro-4-[[2-hydroxyethyl(pentan-3-yl)amino]methyl]benzenecarboximidamide.
What is the SMILES notation for 3-chloro-4-[[2-hydroxyethyl(pentan-3-yl)amino]methyl]benzenecarboximidamide?
The canonical SMILES for 3-chloro-4-[[2-hydroxyethyl(pentan-3-yl)amino]methyl]benzenecarboximidamide is [H]/N=C(\N)c1ccc(CN(CCO)C(CC)CC)c(Cl)c1.
What is the InChIKey of 3-chloro-4-[[2-hydroxyethyl(pentan-3-yl)amino]methyl]benzenecarboximidamide?
The InChIKey is HLRKQQUKJHHLNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24ClN3O/c1-3-13(4-2)19(7-8-20)10-12-6-5-11(15(17)18)9-14(12)16/h5-6,9,13,20H,3-4,7-8,10H2,1-2H3,(H3,17,18).
What are the key properties of 3-chloro-4-[[2-hydroxyethyl(pentan-3-yl)amino]methyl]benzenecarboximidamide?
3-chloro-4-[[2-hydroxyethyl(pentan-3-yl)amino]methyl]benzenecarboximidamide has a molecular weight of 297.83 g/mol, XLogP of 2.61, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[[2-hydroxyethyl(pentan-3-yl)amino]methyl]benzenecarboximidamide is sourced from PubChem (CID 102667847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).