N'-hydroxy-3-[[(1S)-1-(3-methoxyphenyl)ethyl]amino]-2-methylpropanimidamide

C13H21N3O2 — CID 81373958

IUPACN'-hydroxy-3-[[(1S)-1-(3-methoxyphenyl)ethyl]amino]-2-methylpropanimidamide
SMILESCOc1cccc([C@H](C)NCC(C)/C(N)=N/O)c1
InChIInChI=1S/C13H21N3O2/c1-9(13(14)16-17)8-15-10(2)11-5-4-6-12(7-11)18-3/h4-7,9-10,15,17H,8H2,1-3H3,(H2,14,16)/t9?,10-/m0/s1
InChIKeyQAVLSWRNCYZYMI-AXDSSHIGSA-N
MW251.33 g/mol
LogP1.73
Rot. Bonds6

About N'-hydroxy-3-[[(1S)-1-(3-methoxyphenyl)ethyl]amino]-2-methylpropanimidamide

N'-hydroxy-3-[[(1S)-1-(3-methoxyphenyl)ethyl]amino]-2-methylpropanimidamide (PubChem CID 81373958) has the molecular formula C13H21N3O2 and a molecular weight of 251.33 g/mol. Its IUPAC name is N'-hydroxy-3-[[(1S)-1-(3-methoxyphenyl)ethyl]amino]-2-methylpropanimidamide.

Molecular Properties

Compound NameN'-hydroxy-3-[[(1S)-1-(3-methoxyphenyl)ethyl]amino]-2-methylpropanimidamide
PubChem CID81373958
Molecular FormulaC13H21N3O2
Molecular Weight251.33 g/mol
Exact Mass251.16
IUPAC NameN'-hydroxy-3-[[(1S)-1-(3-methoxyphenyl)ethyl]amino]-2-methylpropanimidamide
SMILESCOc1cccc([C@H](C)NCC(C)/C(N)=N/O)c1
InChIInChI=1S/C13H21N3O2/c1-9(13(14)16-17)8-15-10(2)11-5-4-6-12(7-11)18-3/h4-7,9-10,15,17H,8H2,1-3H3,(H2,14,16)/t9?,10-/m0/s1
InChIKeyQAVLSWRNCYZYMI-AXDSSHIGSA-N
XLogP1.73
TPSA79.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 51.73
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

3,3,3-trifluoro-N'-hydroxy-2-[[[(1S)-1-(3-methoxyphenyl)ethyl]amino]methyl]propanimidamide
CID 103370044
3-[[(1R)-1-(3-methoxyphenyl)ethyl]amino]-2-methylpropan-1-ol
CID 104881509
1-[[(1R)-1-(3-methoxyphenyl)ethyl]amino]butan-2-ol
CID 81373116
1-N-[1-(3-methoxyphenyl)ethyl]-2-N,2-N-dimethylpropane-1,2-diamine
CID 54913145
N'-hydroxy-5-[[(1S)-1-(3-methoxyphenyl)ethyl]amino]-2,2-dimethylpentanimidamide
CID 81353793
2-[1-(3-methoxyphenyl)ethylamino]ethyl carbamate
CID 83210619
1-cyclopropyl-2-[1-(3-methoxyphenyl)ethylamino]ethanol
CID 63294846
ethyl 3-hydroxy-4-[[(1S)-1-(3-methoxyphenyl)ethyl]amino]butanoate
CID 103258076
N'-hydroxy-3-[[(1R)-1-(3-methoxyphenyl)ethyl]amino]pentanimidamide
CID 81373743
1-[[(1S)-1-(3-methoxyphenyl)ethyl]amino]-2-methylpropan-2-ol
CID 81373628
N-[(1R)-1-(3-methoxyphenyl)ethyl]but-2-yn-1-amine
CID 81372969
N-[1-(3-methoxyphenyl)ethyl]-3-methylbutan-1-amine
CID 43193047

Frequently Asked Questions

What is the IUPAC name of N'-hydroxy-3-[[(1S)-1-(3-methoxyphenyl)ethyl]amino]-2-methylpropanimidamide?
The IUPAC name of N'-hydroxy-3-[[(1S)-1-(3-methoxyphenyl)ethyl]amino]-2-methylpropanimidamide (CID 81373958) is N'-hydroxy-3-[[(1S)-1-(3-methoxyphenyl)ethyl]amino]-2-methylpropanimidamide.
What is the SMILES notation for N'-hydroxy-3-[[(1S)-1-(3-methoxyphenyl)ethyl]amino]-2-methylpropanimidamide?
The canonical SMILES for N'-hydroxy-3-[[(1S)-1-(3-methoxyphenyl)ethyl]amino]-2-methylpropanimidamide is COc1cccc([C@H](C)NCC(C)/C(N)=N/O)c1.
What is the InChIKey of N'-hydroxy-3-[[(1S)-1-(3-methoxyphenyl)ethyl]amino]-2-methylpropanimidamide?
The InChIKey is QAVLSWRNCYZYMI-AXDSSHIGSA-N. The full InChI is InChI=1S/C13H21N3O2/c1-9(13(14)16-17)8-15-10(2)11-5-4-6-12(7-11)18-3/h4-7,9-10,15,17H,8H2,1-3H3,(H2,14,16)/t9?,10-/m0/s1.
What are the key properties of N'-hydroxy-3-[[(1S)-1-(3-methoxyphenyl)ethyl]amino]-2-methylpropanimidamide?
N'-hydroxy-3-[[(1S)-1-(3-methoxyphenyl)ethyl]amino]-2-methylpropanimidamide has a molecular weight of 251.33 g/mol, XLogP of 1.73, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-3-[[(1S)-1-(3-methoxyphenyl)ethyl]amino]-2-methylpropanimidamide is sourced from PubChem (CID 81373958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).