4-[[3-(dimethylamino)propylamino]methyl]-N'-hydroxybenzenecarboximidamide

C13H22N4O — CID 77029990

IUPAC4-[[3-(dimethylamino)propylamino]methyl]-N'-hydroxybenzenecarboximidamide
SMILESCN(C)CCCNCc1ccc(C(N)=NO)cc1
InChIInChI=1S/C13H22N4O/c1-17(2)9-3-8-15-10-11-4-6-12(7-5-11)13(14)16-18/h4-7,15,18H,3,8-10H2,1-2H3,(H2,14,16)
InChIKeyBGJIBMKTXXMEPN-UHFFFAOYSA-N
MW250.35 g/mol
LogP0.82
Rot. Bonds7

About 4-[[3-(dimethylamino)propylamino]methyl]-N'-hydroxybenzenecarboximidamide

4-[[3-(dimethylamino)propylamino]methyl]-N'-hydroxybenzenecarboximidamide (PubChem CID 77029990) has the molecular formula C13H22N4O and a molecular weight of 250.35 g/mol. Its IUPAC name is 4-[[3-(dimethylamino)propylamino]methyl]-N'-hydroxybenzenecarboximidamide.

Molecular Properties

Compound Name4-[[3-(dimethylamino)propylamino]methyl]-N'-hydroxybenzenecarboximidamide
PubChem CID77029990
Molecular FormulaC13H22N4O
Molecular Weight250.35 g/mol
Exact Mass250.18
IUPAC Name4-[[3-(dimethylamino)propylamino]methyl]-N'-hydroxybenzenecarboximidamide
SMILESCN(C)CCCNCc1ccc(C(N)=NO)cc1
InChIInChI=1S/C13H22N4O/c1-17(2)9-3-8-15-10-11-4-6-12(7-5-11)13(14)16-18/h4-7,15,18H,3,8-10H2,1-2H3,(H2,14,16)
InChIKeyBGJIBMKTXXMEPN-UHFFFAOYSA-N
XLogP0.82
TPSA73.88 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.35
LogP ≤ 50.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[[3-(dimethylamino)propylamino]methyl]-N'-hydroxy-2-methoxybenzenecarboximidamide
CID 106789509
4-[[2-[cyclopentyl(methyl)amino]ethylamino]methyl]-N'-hydroxybenzenecarboximidamide
CID 77027875
N'-hydroxy-4-[(pent-4-ynylamino)methyl]benzenecarboximidamide
CID 106222313
N-[(4-aminophenyl)methyl]-N',N'-dimethylpropane-1,3-diamine
CID 82672398
N'-hydroxy-4-[(3-methylbutylamino)methyl]benzenecarboximidamide
CID 77025588
4-[(2-butoxyethylamino)methyl]-N'-hydroxybenzenecarboximidamide
CID 77031227
4-[[3-(dimethylamino)propyl-ethylamino]methyl]-N'-hydroxybenzenecarboximidamide
CID 102993661
N'-hydroxy-4-[[2-(4-methylcyclohexyl)ethylamino]methyl]benzenecarboximidamide
CID 77028502
N'-hydroxy-4-[[2-(2-methylpyrazol-3-yl)ethylamino]methyl]benzenecarboximidamide
CID 103007308
N'-hydroxy-4-[(2-phenylsulfanylethylamino)methyl]benzenecarboximidamide
CID 77026378
3-[[3-(dimethylamino)propylamino]methyl]benzamide
CID 28583702
N'-hydroxy-4-[[(2-methyl-2-methylsulfanylpropyl)amino]methyl]benzenecarboximidamide
CID 113478920

Frequently Asked Questions

What is the IUPAC name of 4-[[3-(dimethylamino)propylamino]methyl]-N'-hydroxybenzenecarboximidamide?
The IUPAC name of 4-[[3-(dimethylamino)propylamino]methyl]-N'-hydroxybenzenecarboximidamide (CID 77029990) is 4-[[3-(dimethylamino)propylamino]methyl]-N'-hydroxybenzenecarboximidamide.
What is the SMILES notation for 4-[[3-(dimethylamino)propylamino]methyl]-N'-hydroxybenzenecarboximidamide?
The canonical SMILES for 4-[[3-(dimethylamino)propylamino]methyl]-N'-hydroxybenzenecarboximidamide is CN(C)CCCNCc1ccc(C(N)=NO)cc1.
What is the InChIKey of 4-[[3-(dimethylamino)propylamino]methyl]-N'-hydroxybenzenecarboximidamide?
The InChIKey is BGJIBMKTXXMEPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4O/c1-17(2)9-3-8-15-10-11-4-6-12(7-5-11)13(14)16-18/h4-7,15,18H,3,8-10H2,1-2H3,(H2,14,16).
What are the key properties of 4-[[3-(dimethylamino)propylamino]methyl]-N'-hydroxybenzenecarboximidamide?
4-[[3-(dimethylamino)propylamino]methyl]-N'-hydroxybenzenecarboximidamide has a molecular weight of 250.35 g/mol, XLogP of 0.82, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(dimethylamino)propylamino]methyl]-N'-hydroxybenzenecarboximidamide is sourced from PubChem (CID 77029990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).