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

C14H22ClN3 — CID 102667719

IUPAC4-[[butyl(ethyl)amino]methyl]-3-chlorobenzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(CN(CC)CCCC)c(Cl)c1
InChIInChI=1S/C14H22ClN3/c1-3-5-8-18(4-2)10-12-7-6-11(14(16)17)9-13(12)15/h6-7,9H,3-5,8,10H2,1-2H3,(H3,16,17)
InChIKeyWXZCEGDUNRJDEC-UHFFFAOYSA-N
MW267.80 g/mol
LogP3.25
Rot. Bonds7

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

4-[[butyl(ethyl)amino]methyl]-3-chlorobenzenecarboximidamide (PubChem CID 102667719) has the molecular formula C14H22ClN3 and a molecular weight of 267.80 g/mol. Its IUPAC name is 4-[[butyl(ethyl)amino]methyl]-3-chlorobenzenecarboximidamide.

Molecular Properties

Compound Name4-[[butyl(ethyl)amino]methyl]-3-chlorobenzenecarboximidamide
PubChem CID102667719
Molecular FormulaC14H22ClN3
Molecular Weight267.80 g/mol
Exact Mass267.15
IUPAC Name4-[[butyl(ethyl)amino]methyl]-3-chlorobenzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(CN(CC)CCCC)c(Cl)c1
InChIInChI=1S/C14H22ClN3/c1-3-5-8-18(4-2)10-12-7-6-11(14(16)17)9-13(12)15/h6-7,9H,3-5,8,10H2,1-2H3,(H3,16,17)
InChIKeyWXZCEGDUNRJDEC-UHFFFAOYSA-N
XLogP3.25
TPSA53.11 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.80
LogP ≤ 53.25
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

4-[[butyl(methyl)amino]methyl]-3-chlorobenzenecarboximidamide
CID 102667717
4-[[butyl(ethyl)amino]methyl]-3-methylbenzenecarboximidamide
CID 114483347
3-chloro-4-[[ethyl(methyl)amino]methyl]benzenecarboximidamide
CID 102667744
3-chloro-4-[[ethyl(oxolan-2-ylmethyl)amino]methyl]benzenecarboximidamide
CID 102667814
2-[[butyl(ethyl)amino]methyl]benzenecarboximidamide
CID 24698282
3-chloro-4-[[(1-hydroxy-2-methylpropan-2-yl)-methylamino]methyl]benzenecarboximidamide
CID 102668007
3-chloro-4-[[2-hydroxyethyl(pentan-3-yl)amino]methyl]benzenecarboximidamide
CID 102667847
3-chloro-4-[[2-methoxyethyl(2-methylpropyl)amino]methyl]benzenecarboximidamide
CID 102667838
4-(2-butoxyethoxymethyl)-3-chlorobenzenecarboximidamide
CID 102668129
3-chloro-4-(hydroxymethyl)benzenecarboximidamide
CID 102668142
3-chloro-4-[[ethyl(2-hydroxyethyl)amino]methyl]benzamide
CID 102669675
3-chloro-4-(propylsulfanylmethyl)benzenecarboximidamide
CID 102668541

Frequently Asked Questions

What is the IUPAC name of 4-[[butyl(ethyl)amino]methyl]-3-chlorobenzenecarboximidamide?
The IUPAC name of 4-[[butyl(ethyl)amino]methyl]-3-chlorobenzenecarboximidamide (CID 102667719) is 4-[[butyl(ethyl)amino]methyl]-3-chlorobenzenecarboximidamide.
What is the SMILES notation for 4-[[butyl(ethyl)amino]methyl]-3-chlorobenzenecarboximidamide?
The canonical SMILES for 4-[[butyl(ethyl)amino]methyl]-3-chlorobenzenecarboximidamide is [H]/N=C(\N)c1ccc(CN(CC)CCCC)c(Cl)c1.
What is the InChIKey of 4-[[butyl(ethyl)amino]methyl]-3-chlorobenzenecarboximidamide?
The InChIKey is WXZCEGDUNRJDEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22ClN3/c1-3-5-8-18(4-2)10-12-7-6-11(14(16)17)9-13(12)15/h6-7,9H,3-5,8,10H2,1-2H3,(H3,16,17).
What are the key properties of 4-[[butyl(ethyl)amino]methyl]-3-chlorobenzenecarboximidamide?
4-[[butyl(ethyl)amino]methyl]-3-chlorobenzenecarboximidamide has a molecular weight of 267.80 g/mol, XLogP of 3.25, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[butyl(ethyl)amino]methyl]-3-chlorobenzenecarboximidamide is sourced from PubChem (CID 102667719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).