3-chloro-4-[[[1-(dimethylamino)-3-methylbutan-2-yl]amino]methyl]-N'-hydroxybenzenecarboximidamide

C15H25ClN4O — CID 102667216

IUPAC3-chloro-4-[[[1-(dimethylamino)-3-methylbutan-2-yl]amino]methyl]-N'-hydroxybenzenecarboximidamide
SMILESCC(C)C(CN(C)C)NCc1ccc(/C(N)=N/O)cc1Cl
InChIInChI=1S/C15H25ClN4O/c1-10(2)14(9-20(3)4)18-8-12-6-5-11(7-13(12)16)15(17)19-21/h5-7,10,14,18,21H,8-9H2,1-4H3,(H2,17,19)
InChIKeyOGSZHFKULWVDPU-UHFFFAOYSA-N
MW312.85 g/mol
LogP2.11
Rot. Bonds7

About 3-chloro-4-[[[1-(dimethylamino)-3-methylbutan-2-yl]amino]methyl]-N'-hydroxybenzenecarboximidamide

3-chloro-4-[[[1-(dimethylamino)-3-methylbutan-2-yl]amino]methyl]-N'-hydroxybenzenecarboximidamide (PubChem CID 102667216) has the molecular formula C15H25ClN4O and a molecular weight of 312.85 g/mol. Its IUPAC name is 3-chloro-4-[[[1-(dimethylamino)-3-methylbutan-2-yl]amino]methyl]-N'-hydroxybenzenecarboximidamide.

Molecular Properties

Compound Name3-chloro-4-[[[1-(dimethylamino)-3-methylbutan-2-yl]amino]methyl]-N'-hydroxybenzenecarboximidamide
PubChem CID102667216
Molecular FormulaC15H25ClN4O
Molecular Weight312.85 g/mol
Exact Mass312.17
IUPAC Name3-chloro-4-[[[1-(dimethylamino)-3-methylbutan-2-yl]amino]methyl]-N'-hydroxybenzenecarboximidamide
SMILESCC(C)C(CN(C)C)NCc1ccc(/C(N)=N/O)cc1Cl
InChIInChI=1S/C15H25ClN4O/c1-10(2)14(9-20(3)4)18-8-12-6-5-11(7-13(12)16)15(17)19-21/h5-7,10,14,18,21H,8-9H2,1-4H3,(H2,17,19)
InChIKeyOGSZHFKULWVDPU-UHFFFAOYSA-N
XLogP2.11
TPSA73.88 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.85
LogP ≤ 52.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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

2-[[2-chloro-4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methylamino]-N-ethyl-N-methylpropanamide
CID 103110690
3-chloro-4-[(hexan-3-ylamino)methyl]-N'-hydroxybenzenecarboximidamide
CID 102667113
3-chloro-N'-hydroxy-4-[(4-hydroxypentylamino)methyl]benzenecarboximidamide
CID 106136322
3-chloro-4-[(dimethylamino)methyl]-N'-hydroxybenzenecarboximidamide
CID 102666795
3-chloro-N'-hydroxy-4-[[(3-hydroxy-2-methylpropyl)amino]methyl]benzenecarboximidamide
CID 102667278
3-chloro-N'-hydroxy-4-[[[(1S)-1-pyridin-4-ylethyl]amino]methyl]benzenecarboximidamide
CID 102667374
2-[[2-chloro-4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methylamino]-N-propan-2-ylpropanamide
CID 102667428
3-chloro-N'-hydroxy-4-[(2-hydroxyethylamino)methyl]benzenecarboximidamide
CID 102667080
3-chloro-N'-hydroxy-4-[[(4-hydroxy-1-methoxybutan-2-yl)amino]methyl]benzenecarboximidamide
CID 106161712
3-chloro-N'-hydroxy-4-[(4-propan-2-yloxybutylamino)methyl]benzenecarboximidamide
CID 106011956
3-chloro-N'-hydroxy-4-[(2-methylsulfinylpropylamino)methyl]benzenecarboximidamide
CID 102667469
3-chloro-4-[[[3-(dimethylamino)-2-hydroxy-2-methylpropyl]amino]methyl]-N'-hydroxybenzenecarboximidamide
CID 106148684

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[[[1-(dimethylamino)-3-methylbutan-2-yl]amino]methyl]-N'-hydroxybenzenecarboximidamide?
The IUPAC name of 3-chloro-4-[[[1-(dimethylamino)-3-methylbutan-2-yl]amino]methyl]-N'-hydroxybenzenecarboximidamide (CID 102667216) is 3-chloro-4-[[[1-(dimethylamino)-3-methylbutan-2-yl]amino]methyl]-N'-hydroxybenzenecarboximidamide.
What is the SMILES notation for 3-chloro-4-[[[1-(dimethylamino)-3-methylbutan-2-yl]amino]methyl]-N'-hydroxybenzenecarboximidamide?
The canonical SMILES for 3-chloro-4-[[[1-(dimethylamino)-3-methylbutan-2-yl]amino]methyl]-N'-hydroxybenzenecarboximidamide is CC(C)C(CN(C)C)NCc1ccc(/C(N)=N/O)cc1Cl.
What is the InChIKey of 3-chloro-4-[[[1-(dimethylamino)-3-methylbutan-2-yl]amino]methyl]-N'-hydroxybenzenecarboximidamide?
The InChIKey is OGSZHFKULWVDPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25ClN4O/c1-10(2)14(9-20(3)4)18-8-12-6-5-11(7-13(12)16)15(17)19-21/h5-7,10,14,18,21H,8-9H2,1-4H3,(H2,17,19).
What are the key properties of 3-chloro-4-[[[1-(dimethylamino)-3-methylbutan-2-yl]amino]methyl]-N'-hydroxybenzenecarboximidamide?
3-chloro-4-[[[1-(dimethylamino)-3-methylbutan-2-yl]amino]methyl]-N'-hydroxybenzenecarboximidamide has a molecular weight of 312.85 g/mol, XLogP of 2.11, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[[[1-(dimethylamino)-3-methylbutan-2-yl]amino]methyl]-N'-hydroxybenzenecarboximidamide is sourced from PubChem (CID 102667216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).