2-chloro-6-[5-hydroxypentyl(methyl)amino]benzenecarboximidamide

C13H20ClN3O — CID 107200184

IUPAC2-chloro-6-[5-hydroxypentyl(methyl)amino]benzenecarboximidamide
SMILES[H]/N=C(\N)c1c(Cl)cccc1N(C)CCCCCO
InChIInChI=1S/C13H20ClN3O/c1-17(8-3-2-4-9-18)11-7-5-6-10(14)12(11)13(15)16/h5-7,18H,2-4,8-9H2,1H3,(H3,15,16)
InChIKeyJVRLGSMDECDYMW-UHFFFAOYSA-N
MW269.78 g/mol
LogP2.22
Rot. Bonds7

About 2-chloro-6-[5-hydroxypentyl(methyl)amino]benzenecarboximidamide

2-chloro-6-[5-hydroxypentyl(methyl)amino]benzenecarboximidamide (PubChem CID 107200184) has the molecular formula C13H20ClN3O and a molecular weight of 269.78 g/mol. Its IUPAC name is 2-chloro-6-[5-hydroxypentyl(methyl)amino]benzenecarboximidamide.

Molecular Properties

Compound Name2-chloro-6-[5-hydroxypentyl(methyl)amino]benzenecarboximidamide
PubChem CID107200184
Molecular FormulaC13H20ClN3O
Molecular Weight269.78 g/mol
Exact Mass269.13
IUPAC Name2-chloro-6-[5-hydroxypentyl(methyl)amino]benzenecarboximidamide
SMILES[H]/N=C(\N)c1c(Cl)cccc1N(C)CCCCCO
InChIInChI=1S/C13H20ClN3O/c1-17(8-3-2-4-9-18)11-7-5-6-10(14)12(11)13(15)16/h5-7,18H,2-4,8-9H2,1H3,(H3,15,16)
InChIKeyJVRLGSMDECDYMW-UHFFFAOYSA-N
XLogP2.22
TPSA73.34 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.78
LogP ≤ 52.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-chloro-6-[2-methoxyethyl(methyl)amino]benzenecarboximidamide
CID 62497153
2-chloro-6-[2,2-dimethylpropyl(methyl)amino]benzenecarboximidamide
CID 55079559
4-chloro-2-[5-hydroxypentyl(methyl)amino]benzenecarboximidamide
CID 107200134
2-chloro-6-[2-hydroxyethyl(propyl)amino]benzenecarboximidamide
CID 62496817
5-[3-chloro-2-(hydroxymethyl)-N-methylanilino]pentan-1-ol
CID 107200860
2-chloro-6-[methyl(2-pyridin-2-ylethyl)amino]benzenecarboximidamide
CID 62502784
2-chloro-6-[1-hydroxypropan-2-yl(methyl)amino]benzenecarboximidamide
CID 104552204
2-chloro-6-(diethylamino)benzenecarboximidamide
CID 62502596
2-chloro-6-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]benzenecarboximidamide
CID 107480225
2-chloro-6-(N,2-dimethylanilino)benzenecarboximidamide
CID 62496666
2-[butyl(methyl)amino]-6-chlorobenzenecarbothioamide
CID 62500759
2-bromo-3-fluoro-4-[5-hydroxypentyl(methyl)amino]benzenecarboximidamide
CID 107536617

Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-[5-hydroxypentyl(methyl)amino]benzenecarboximidamide?
The IUPAC name of 2-chloro-6-[5-hydroxypentyl(methyl)amino]benzenecarboximidamide (CID 107200184) is 2-chloro-6-[5-hydroxypentyl(methyl)amino]benzenecarboximidamide.
What is the SMILES notation for 2-chloro-6-[5-hydroxypentyl(methyl)amino]benzenecarboximidamide?
The canonical SMILES for 2-chloro-6-[5-hydroxypentyl(methyl)amino]benzenecarboximidamide is [H]/N=C(\N)c1c(Cl)cccc1N(C)CCCCCO.
What is the InChIKey of 2-chloro-6-[5-hydroxypentyl(methyl)amino]benzenecarboximidamide?
The InChIKey is JVRLGSMDECDYMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClN3O/c1-17(8-3-2-4-9-18)11-7-5-6-10(14)12(11)13(15)16/h5-7,18H,2-4,8-9H2,1H3,(H3,15,16).
What are the key properties of 2-chloro-6-[5-hydroxypentyl(methyl)amino]benzenecarboximidamide?
2-chloro-6-[5-hydroxypentyl(methyl)amino]benzenecarboximidamide has a molecular weight of 269.78 g/mol, XLogP of 2.22, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-[5-hydroxypentyl(methyl)amino]benzenecarboximidamide is sourced from PubChem (CID 107200184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).