2-chloro-4-[3-hydroxybutyl(methyl)amino]benzenecarboximidamide

C12H18ClN3O — CID 113499629

IUPAC2-chloro-4-[3-hydroxybutyl(methyl)amino]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(N(C)CCC(C)O)cc1Cl
InChIInChI=1S/C12H18ClN3O/c1-8(17)5-6-16(2)9-3-4-10(12(14)15)11(13)7-9/h3-4,7-8,17H,5-6H2,1-2H3,(H3,14,15)
InChIKeyKPBYHOKMDNYISU-UHFFFAOYSA-N
MW255.75 g/mol
LogP1.83
Rot. Bonds5

About 2-chloro-4-[3-hydroxybutyl(methyl)amino]benzenecarboximidamide

2-chloro-4-[3-hydroxybutyl(methyl)amino]benzenecarboximidamide (PubChem CID 113499629) has the molecular formula C12H18ClN3O and a molecular weight of 255.75 g/mol. Its IUPAC name is 2-chloro-4-[3-hydroxybutyl(methyl)amino]benzenecarboximidamide.

Molecular Properties

Compound Name2-chloro-4-[3-hydroxybutyl(methyl)amino]benzenecarboximidamide
PubChem CID113499629
Molecular FormulaC12H18ClN3O
Molecular Weight255.75 g/mol
Exact Mass255.11
IUPAC Name2-chloro-4-[3-hydroxybutyl(methyl)amino]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(N(C)CCC(C)O)cc1Cl
InChIInChI=1S/C12H18ClN3O/c1-8(17)5-6-16(2)9-3-4-10(12(14)15)11(13)7-9/h3-4,7-8,17H,5-6H2,1-2H3,(H3,14,15)
InChIKeyKPBYHOKMDNYISU-UHFFFAOYSA-N
XLogP1.83
TPSA73.34 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.75
LogP ≤ 51.83
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-chloro-4-[3-hydroxybutyl(methyl)amino]benzenecarboximidamide?
The IUPAC name of 2-chloro-4-[3-hydroxybutyl(methyl)amino]benzenecarboximidamide (CID 113499629) is 2-chloro-4-[3-hydroxybutyl(methyl)amino]benzenecarboximidamide.
What is the SMILES notation for 2-chloro-4-[3-hydroxybutyl(methyl)amino]benzenecarboximidamide?
The canonical SMILES for 2-chloro-4-[3-hydroxybutyl(methyl)amino]benzenecarboximidamide is [H]/N=C(\N)c1ccc(N(C)CCC(C)O)cc1Cl.
What is the InChIKey of 2-chloro-4-[3-hydroxybutyl(methyl)amino]benzenecarboximidamide?
The InChIKey is KPBYHOKMDNYISU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClN3O/c1-8(17)5-6-16(2)9-3-4-10(12(14)15)11(13)7-9/h3-4,7-8,17H,5-6H2,1-2H3,(H3,14,15).
What are the key properties of 2-chloro-4-[3-hydroxybutyl(methyl)amino]benzenecarboximidamide?
2-chloro-4-[3-hydroxybutyl(methyl)amino]benzenecarboximidamide has a molecular weight of 255.75 g/mol, XLogP of 1.83, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[3-hydroxybutyl(methyl)amino]benzenecarboximidamide is sourced from PubChem (CID 113499629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).