4-[[butyl(methyl)amino]methyl]-3-chlorobenzenecarboximidamide

C13H20ClN3 — CID 102667717

IUPAC4-[[butyl(methyl)amino]methyl]-3-chlorobenzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(CN(C)CCCC)c(Cl)c1
InChIInChI=1S/C13H20ClN3/c1-3-4-7-17(2)9-11-6-5-10(13(15)16)8-12(11)14/h5-6,8H,3-4,7,9H2,1-2H3,(H3,15,16)
InChIKeyAXBKUZIPYARVLX-UHFFFAOYSA-N
MW253.78 g/mol
LogP2.86
Rot. Bonds6

About 4-[[butyl(methyl)amino]methyl]-3-chlorobenzenecarboximidamide

4-[[butyl(methyl)amino]methyl]-3-chlorobenzenecarboximidamide (PubChem CID 102667717) has the molecular formula C13H20ClN3 and a molecular weight of 253.78 g/mol. Its IUPAC name is 4-[[butyl(methyl)amino]methyl]-3-chlorobenzenecarboximidamide.

Molecular Properties

Compound Name4-[[butyl(methyl)amino]methyl]-3-chlorobenzenecarboximidamide
PubChem CID102667717
Molecular FormulaC13H20ClN3
Molecular Weight253.78 g/mol
Exact Mass253.13
IUPAC Name4-[[butyl(methyl)amino]methyl]-3-chlorobenzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(CN(C)CCCC)c(Cl)c1
InChIInChI=1S/C13H20ClN3/c1-3-4-7-17(2)9-11-6-5-10(13(15)16)8-12(11)14/h5-6,8H,3-4,7,9H2,1-2H3,(H3,15,16)
InChIKeyAXBKUZIPYARVLX-UHFFFAOYSA-N
XLogP2.86
TPSA53.11 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.78
LogP ≤ 52.86
H-Bond Donors ≤ 52
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
4-[[butyl(ethyl)amino]methyl]-3-chlorobenzenecarboximidamide
CID 102667719
4-[[butyl(methyl)amino]methyl]-3-chlorobenzoic acid
CID 102669802
4-[[3-hydroxypropyl(methyl)amino]methyl]-3-methylbenzenecarboximidamide
CID 114230260
N-[(2,4-dichlorophenyl)methyl]-N-methylbutan-1-amine
CID 5150681
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-hydroxyethyl(pentan-3-yl)amino]methyl]benzenecarboximidamide
CID 102667847
4-(2-butoxyethoxymethyl)-3-chlorobenzenecarboximidamide
CID 102668129
4-[[5-hydroxypentyl(methyl)amino]methyl]-3-methylbenzenecarboximidamide
CID 107200228
3-[[methyl(pentyl)amino]methyl]benzenecarboximidamide
CID 43294977
3-chloro-4-(hydroxymethyl)benzenecarboximidamide
CID 102668142

Frequently Asked Questions

What is the IUPAC name of 4-[[butyl(methyl)amino]methyl]-3-chlorobenzenecarboximidamide?
The IUPAC name of 4-[[butyl(methyl)amino]methyl]-3-chlorobenzenecarboximidamide (CID 102667717) is 4-[[butyl(methyl)amino]methyl]-3-chlorobenzenecarboximidamide.
What is the SMILES notation for 4-[[butyl(methyl)amino]methyl]-3-chlorobenzenecarboximidamide?
The canonical SMILES for 4-[[butyl(methyl)amino]methyl]-3-chlorobenzenecarboximidamide is [H]/N=C(\N)c1ccc(CN(C)CCCC)c(Cl)c1.
What is the InChIKey of 4-[[butyl(methyl)amino]methyl]-3-chlorobenzenecarboximidamide?
The InChIKey is AXBKUZIPYARVLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClN3/c1-3-4-7-17(2)9-11-6-5-10(13(15)16)8-12(11)14/h5-6,8H,3-4,7,9H2,1-2H3,(H3,15,16).
What are the key properties of 4-[[butyl(methyl)amino]methyl]-3-chlorobenzenecarboximidamide?
4-[[butyl(methyl)amino]methyl]-3-chlorobenzenecarboximidamide has a molecular weight of 253.78 g/mol, XLogP of 2.86, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[butyl(methyl)amino]methyl]-3-chlorobenzenecarboximidamide is sourced from PubChem (CID 102667717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).