N'-hydroxy-3-[(2-methylpentan-3-ylamino)methyl]benzenecarboximidamide

C14H23N3O — CID 77032298

IUPACN'-hydroxy-3-[(2-methylpentan-3-ylamino)methyl]benzenecarboximidamide
SMILESCCC(NCc1cccc(C(N)=NO)c1)C(C)C
InChIInChI=1S/C14H23N3O/c1-4-13(10(2)3)16-9-11-6-5-7-12(8-11)14(15)17-18/h5-8,10,13,16,18H,4,9H2,1-3H3,(H2,15,17)
InChIKeyDEQOJVACVWNXKG-UHFFFAOYSA-N
MW249.36 g/mol
LogP2.31
Rot. Bonds6

About N'-hydroxy-3-[(2-methylpentan-3-ylamino)methyl]benzenecarboximidamide

N'-hydroxy-3-[(2-methylpentan-3-ylamino)methyl]benzenecarboximidamide (PubChem CID 77032298) has the molecular formula C14H23N3O and a molecular weight of 249.36 g/mol. Its IUPAC name is N'-hydroxy-3-[(2-methylpentan-3-ylamino)methyl]benzenecarboximidamide.

Molecular Properties

Compound NameN'-hydroxy-3-[(2-methylpentan-3-ylamino)methyl]benzenecarboximidamide
PubChem CID77032298
Molecular FormulaC14H23N3O
Molecular Weight249.36 g/mol
Exact Mass249.18
IUPAC NameN'-hydroxy-3-[(2-methylpentan-3-ylamino)methyl]benzenecarboximidamide
SMILESCCC(NCc1cccc(C(N)=NO)c1)C(C)C
InChIInChI=1S/C14H23N3O/c1-4-13(10(2)3)16-9-11-6-5-7-12(8-11)14(15)17-18/h5-8,10,13,16,18H,4,9H2,1-3H3,(H2,15,17)
InChIKeyDEQOJVACVWNXKG-UHFFFAOYSA-N
XLogP2.31
TPSA70.64 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.36
LogP ≤ 52.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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-[[3-(N'-hydroxycarbamimidoyl)phenyl]methylamino]-N-propylpropanamide
CID 77030886
3-[[[(1S)-1-(4-bromophenyl)ethyl]amino]methyl]-N'-hydroxybenzenecarboximidamide
CID 81352927
N'-hydroxy-3-[(2,3,3-trimethylbutylamino)methyl]benzenecarboximidamide
CID 83144415
N'-hydroxy-3-(propylaminomethyl)benzenecarboximidamide
CID 77028524
N-[(3-chlorophenyl)methyl]-2-methylpentan-3-amine
CID 61468636
3-[(2-methylpentan-3-ylamino)methyl]phenol
CID 61468670
N'-hydroxy-2-methoxy-5-[(2-methylpentan-3-ylamino)methyl]benzenecarboximidamide
CID 77066155
3-(butan-2-yloxymethyl)-N'-hydroxybenzenecarboximidamide
CID 76883227
N'-hydroxy-3-[(sulfamoylamino)methyl]benzenecarboximidamide
CID 114959565
2-methyl-N-[(3-methylphenyl)methyl]pentan-3-amine
CID 43768749
3-[(2,2-dimethylpropylamino)methyl]-N'-hydroxybenzenecarboximidamide
CID 77032714
N'-hydroxy-3-[(2-methylprop-2-enylamino)methyl]benzenecarboximidamide
CID 114617394

Frequently Asked Questions

What is the IUPAC name of N'-hydroxy-3-[(2-methylpentan-3-ylamino)methyl]benzenecarboximidamide?
The IUPAC name of N'-hydroxy-3-[(2-methylpentan-3-ylamino)methyl]benzenecarboximidamide (CID 77032298) is N'-hydroxy-3-[(2-methylpentan-3-ylamino)methyl]benzenecarboximidamide.
What is the SMILES notation for N'-hydroxy-3-[(2-methylpentan-3-ylamino)methyl]benzenecarboximidamide?
The canonical SMILES for N'-hydroxy-3-[(2-methylpentan-3-ylamino)methyl]benzenecarboximidamide is CCC(NCc1cccc(C(N)=NO)c1)C(C)C.
What is the InChIKey of N'-hydroxy-3-[(2-methylpentan-3-ylamino)methyl]benzenecarboximidamide?
The InChIKey is DEQOJVACVWNXKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O/c1-4-13(10(2)3)16-9-11-6-5-7-12(8-11)14(15)17-18/h5-8,10,13,16,18H,4,9H2,1-3H3,(H2,15,17).
What are the key properties of N'-hydroxy-3-[(2-methylpentan-3-ylamino)methyl]benzenecarboximidamide?
N'-hydroxy-3-[(2-methylpentan-3-ylamino)methyl]benzenecarboximidamide has a molecular weight of 249.36 g/mol, XLogP of 2.31, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-3-[(2-methylpentan-3-ylamino)methyl]benzenecarboximidamide is sourced from PubChem (CID 77032298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).