3-[[2-ethylbutyl(methyl)amino]methyl]benzenecarboximidamide

C15H25N3 — CID 82926171

IUPAC3-[[2-ethylbutyl(methyl)amino]methyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1cccc(CN(C)CC(CC)CC)c1
InChIInChI=1S/C15H25N3/c1-4-12(5-2)10-18(3)11-13-7-6-8-14(9-13)15(16)17/h6-9,12H,4-5,10-11H2,1-3H3,(H3,16,17)
InChIKeyPTNAQOPAWNQTAM-UHFFFAOYSA-N
MW247.39 g/mol
LogP2.84
Rot. Bonds7

About 3-[[2-ethylbutyl(methyl)amino]methyl]benzenecarboximidamide

3-[[2-ethylbutyl(methyl)amino]methyl]benzenecarboximidamide (PubChem CID 82926171) has the molecular formula C15H25N3 and a molecular weight of 247.39 g/mol. Its IUPAC name is 3-[[2-ethylbutyl(methyl)amino]methyl]benzenecarboximidamide.

Molecular Properties

Compound Name3-[[2-ethylbutyl(methyl)amino]methyl]benzenecarboximidamide
PubChem CID82926171
Molecular FormulaC15H25N3
Molecular Weight247.39 g/mol
Exact Mass247.20
IUPAC Name3-[[2-ethylbutyl(methyl)amino]methyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1cccc(CN(C)CC(CC)CC)c1
InChIInChI=1S/C15H25N3/c1-4-12(5-2)10-18(3)11-13-7-6-8-14(9-13)15(16)17/h6-9,12H,4-5,10-11H2,1-3H3,(H3,16,17)
InChIKeyPTNAQOPAWNQTAM-UHFFFAOYSA-N
XLogP2.84
TPSA53.11 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.39
LogP ≤ 52.84
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-[[2-ethylbutyl(methyl)amino]methyl]benzenecarbothioamide
CID 82926759
3-[[methyl(pentyl)amino]methyl]benzenecarboximidamide
CID 43294977
3-[[(3,5-difluorophenyl)methyl-methylamino]methyl]benzenecarboximidamide
CID 105403802
3-[[methyl(4-methylpentan-2-yl)amino]methyl]benzenecarboximidamide
CID 54999579
3-[[(2,6-difluorophenyl)methyl-methylamino]methyl]benzenecarboximidamide
CID 114930355
3-[[methyl(3,3,3-trifluoropropyl)amino]methyl]benzenecarboximidamide
CID 64566293
3-[[(3-chloro-4-fluorophenyl)methyl-methylamino]methyl]benzenecarboximidamide
CID 103038171
3-[[methyl(2-pyrrolidin-1-ylethyl)amino]methyl]benzenecarboximidamide
CID 63207200
3-[[2-tert-butylsulfonylethyl(methyl)amino]methyl]benzenecarboximidamide
CID 106725441
3-[[methyl-[(1-methylpiperidin-4-yl)methyl]amino]methyl]benzenecarboximidamide
CID 63236274
3-[[methyl-[(1-propan-2-ylpyrazol-3-yl)methyl]amino]methyl]benzenecarboximidamide
CID 64772907
3-[[(2-bromo-4-fluorophenyl)methyl-methylamino]methyl]benzenecarboximidamide
CID 62967389

Frequently Asked Questions

What is the IUPAC name of 3-[[2-ethylbutyl(methyl)amino]methyl]benzenecarboximidamide?
The IUPAC name of 3-[[2-ethylbutyl(methyl)amino]methyl]benzenecarboximidamide (CID 82926171) is 3-[[2-ethylbutyl(methyl)amino]methyl]benzenecarboximidamide.
What is the SMILES notation for 3-[[2-ethylbutyl(methyl)amino]methyl]benzenecarboximidamide?
The canonical SMILES for 3-[[2-ethylbutyl(methyl)amino]methyl]benzenecarboximidamide is [H]/N=C(\N)c1cccc(CN(C)CC(CC)CC)c1.
What is the InChIKey of 3-[[2-ethylbutyl(methyl)amino]methyl]benzenecarboximidamide?
The InChIKey is PTNAQOPAWNQTAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N3/c1-4-12(5-2)10-18(3)11-13-7-6-8-14(9-13)15(16)17/h6-9,12H,4-5,10-11H2,1-3H3,(H3,16,17).
What are the key properties of 3-[[2-ethylbutyl(methyl)amino]methyl]benzenecarboximidamide?
3-[[2-ethylbutyl(methyl)amino]methyl]benzenecarboximidamide has a molecular weight of 247.39 g/mol, XLogP of 2.84, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-ethylbutyl(methyl)amino]methyl]benzenecarboximidamide is sourced from PubChem (CID 82926171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).