N'-hydroxy-2-[(3-methoxyphenyl)methyl-methylamino]butanimidamide

C13H21N3O2 — CID 76915706

IUPACN'-hydroxy-2-[(3-methoxyphenyl)methyl-methylamino]butanimidamide
SMILESCCC(C(N)=NO)N(C)Cc1cccc(OC)c1
InChIInChI=1S/C13H21N3O2/c1-4-12(13(14)15-17)16(2)9-10-6-5-7-11(8-10)18-3/h5-8,12,17H,4,9H2,1-3H3,(H2,14,15)
InChIKeyPOMLZWZMSINCQT-UHFFFAOYSA-N
MW251.33 g/mol
LogP1.65
Rot. Bonds6

About N'-hydroxy-2-[(3-methoxyphenyl)methyl-methylamino]butanimidamide

N'-hydroxy-2-[(3-methoxyphenyl)methyl-methylamino]butanimidamide (PubChem CID 76915706) has the molecular formula C13H21N3O2 and a molecular weight of 251.33 g/mol. Its IUPAC name is N'-hydroxy-2-[(3-methoxyphenyl)methyl-methylamino]butanimidamide.

Molecular Properties

Compound NameN'-hydroxy-2-[(3-methoxyphenyl)methyl-methylamino]butanimidamide
PubChem CID76915706
Molecular FormulaC13H21N3O2
Molecular Weight251.33 g/mol
Exact Mass251.16
IUPAC NameN'-hydroxy-2-[(3-methoxyphenyl)methyl-methylamino]butanimidamide
SMILESCCC(C(N)=NO)N(C)Cc1cccc(OC)c1
InChIInChI=1S/C13H21N3O2/c1-4-12(13(14)15-17)16(2)9-10-6-5-7-11(8-10)18-3/h5-8,12,17H,4,9H2,1-3H3,(H2,14,15)
InChIKeyPOMLZWZMSINCQT-UHFFFAOYSA-N
XLogP1.65
TPSA71.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 51.65
H-Bond Donors ≤ 52
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-[(3-methoxyphenyl)methyl-methylamino]butanamide
CID 62899149
2-N-[(3-methoxyphenyl)methyl]-2-N-methylpropane-1,2-diamine
CID 61420082
3-ethyl-2-N-[(3-methoxyphenyl)methyl]-2-N-methylpentane-1,2-diamine
CID 61420033
ethyl (2S)-2-[(3-methoxyphenyl)methyl-methylamino]-3-phenylpropanoate
CID 99809151
N'-hydroxy-2-[(3-methoxyphenyl)methyl-propan-2-ylamino]ethanimidamide
CID 77044695
N'-hydroxy-2-(3-methoxyphenyl)ethanimidamide
CID 4601584
2-amino-N-[(3-methoxyphenyl)methyl]-N-methylbutanamide
CID 54869166
2-N-[(3-methoxyphenyl)methyl]-2-N-methyl-1-N-pentan-3-ylpropane-1,2-diamine
CID 62568221
N'-hydroxy-2-(3-methoxyphenyl)ethanimidamide;hydrochloride
CID 57368856
N-[(3-methoxyphenyl)methyl]-N-methyl-1-phenylethane-1,2-diamine
CID 61420129
2-N-[(3-methoxyphenyl)methyl]-2-N-methyl-1-N-propylbutane-1,2-diamine
CID 62412977
2-[benzyl(ethyl)amino]-N'-hydroxybutanimidamide
CID 76915509

Frequently Asked Questions

What is the IUPAC name of N'-hydroxy-2-[(3-methoxyphenyl)methyl-methylamino]butanimidamide?
The IUPAC name of N'-hydroxy-2-[(3-methoxyphenyl)methyl-methylamino]butanimidamide (CID 76915706) is N'-hydroxy-2-[(3-methoxyphenyl)methyl-methylamino]butanimidamide.
What is the SMILES notation for N'-hydroxy-2-[(3-methoxyphenyl)methyl-methylamino]butanimidamide?
The canonical SMILES for N'-hydroxy-2-[(3-methoxyphenyl)methyl-methylamino]butanimidamide is CCC(C(N)=NO)N(C)Cc1cccc(OC)c1.
What is the InChIKey of N'-hydroxy-2-[(3-methoxyphenyl)methyl-methylamino]butanimidamide?
The InChIKey is POMLZWZMSINCQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O2/c1-4-12(13(14)15-17)16(2)9-10-6-5-7-11(8-10)18-3/h5-8,12,17H,4,9H2,1-3H3,(H2,14,15).
What are the key properties of N'-hydroxy-2-[(3-methoxyphenyl)methyl-methylamino]butanimidamide?
N'-hydroxy-2-[(3-methoxyphenyl)methyl-methylamino]butanimidamide has a molecular weight of 251.33 g/mol, XLogP of 1.65, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-2-[(3-methoxyphenyl)methyl-methylamino]butanimidamide is sourced from PubChem (CID 76915706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).