3-chloro-4-(hydroxymethyl)benzenecarboximidamide

C8H9ClN2O — CID 102668142

IUPAC3-chloro-4-(hydroxymethyl)benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(CO)c(Cl)c1
InChIInChI=1S/C8H9ClN2O/c9-7-3-5(8(10)11)1-2-6(7)4-12/h1-3,12H,4H2,(H3,10,11)
InChIKeyXQKHKQOIBRCERZ-UHFFFAOYSA-N
MW184.63 g/mol
LogP1.12
Rot. Bonds2

About 3-chloro-4-(hydroxymethyl)benzenecarboximidamide

3-chloro-4-(hydroxymethyl)benzenecarboximidamide (PubChem CID 102668142) has the molecular formula C8H9ClN2O and a molecular weight of 184.63 g/mol. Its IUPAC name is 3-chloro-4-(hydroxymethyl)benzenecarboximidamide.

Molecular Properties

Compound Name3-chloro-4-(hydroxymethyl)benzenecarboximidamide
PubChem CID102668142
Molecular FormulaC8H9ClN2O
Molecular Weight184.63 g/mol
Exact Mass184.04
IUPAC Name3-chloro-4-(hydroxymethyl)benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(CO)c(Cl)c1
InChIInChI=1S/C8H9ClN2O/c9-7-3-5(8(10)11)1-2-6(7)4-12/h1-3,12H,4H2,(H3,10,11)
InChIKeyXQKHKQOIBRCERZ-UHFFFAOYSA-N
XLogP1.12
TPSA70.10 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.63
LogP ≤ 51.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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-[[ethyl(methyl)amino]methyl]benzenecarboximidamide
CID 102667744
3-chloro-4-[[(1-hydroxy-2-methylpropan-2-yl)-methylamino]methyl]benzenecarboximidamide
CID 102668007
3-chloro-4-(propylsulfanylmethyl)benzenecarboximidamide
CID 102668541
3-chloro-4-(2-methylpropoxymethyl)benzenecarboximidamide
CID 102668091
3-chloro-4-[(3,4-dimethylpyrrolidin-1-yl)methyl]benzenecarboximidamide
CID 102667964
3-chloro-4-[[2-hydroxyethyl(pentan-3-yl)amino]methyl]benzenecarboximidamide
CID 102667847
4-[[butyl(methyl)amino]methyl]-3-chlorobenzenecarboximidamide
CID 102667717
3-chloro-4-[(2-fluorophenyl)methoxymethyl]benzenecarboximidamide
CID 102668187
3-chloro-4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]benzenecarboximidamide
CID 102667769
3-chloro-4-[[cyclopentyl(methyl)amino]methyl]benzenecarboximidamide
CID 102667749
3-chloro-4-[[4-(cyclopropylmethyl)piperazin-1-yl]methyl]benzenecarboximidamide
CID 102667822
4-(2-butoxyethoxymethyl)-3-chlorobenzenecarboximidamide
CID 102668129

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-(hydroxymethyl)benzenecarboximidamide?
The IUPAC name of 3-chloro-4-(hydroxymethyl)benzenecarboximidamide (CID 102668142) is 3-chloro-4-(hydroxymethyl)benzenecarboximidamide.
What is the SMILES notation for 3-chloro-4-(hydroxymethyl)benzenecarboximidamide?
The canonical SMILES for 3-chloro-4-(hydroxymethyl)benzenecarboximidamide is [H]/N=C(\N)c1ccc(CO)c(Cl)c1.
What is the InChIKey of 3-chloro-4-(hydroxymethyl)benzenecarboximidamide?
The InChIKey is XQKHKQOIBRCERZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9ClN2O/c9-7-3-5(8(10)11)1-2-6(7)4-12/h1-3,12H,4H2,(H3,10,11).
What are the key properties of 3-chloro-4-(hydroxymethyl)benzenecarboximidamide?
3-chloro-4-(hydroxymethyl)benzenecarboximidamide has a molecular weight of 184.63 g/mol, XLogP of 1.12, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-(hydroxymethyl)benzenecarboximidamide is sourced from PubChem (CID 102668142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).