3-[(5-fluoro-2-methylphenyl)methyl-propan-2-ylamino]-N'-hydroxypropanimidamide

C14H22FN3O — CID 105371839

IUPAC3-[(5-fluoro-2-methylphenyl)methyl-propan-2-ylamino]-N'-hydroxypropanimidamide
SMILESCc1ccc(F)cc1CN(CC/C(N)=N/O)C(C)C
InChIInChI=1S/C14H22FN3O/c1-10(2)18(7-6-14(16)17-19)9-12-8-13(15)5-4-11(12)3/h4-5,8,10,19H,6-7,9H2,1-3H3,(H2,16,17)
InChIKeyLXAQFTWTRFXGOO-UHFFFAOYSA-N
MW267.35 g/mol
LogP2.48
Rot. Bonds6

About 3-[(5-fluoro-2-methylphenyl)methyl-propan-2-ylamino]-N'-hydroxypropanimidamide

3-[(5-fluoro-2-methylphenyl)methyl-propan-2-ylamino]-N'-hydroxypropanimidamide (PubChem CID 105371839) has the molecular formula C14H22FN3O and a molecular weight of 267.35 g/mol. Its IUPAC name is 3-[(5-fluoro-2-methylphenyl)methyl-propan-2-ylamino]-N'-hydroxypropanimidamide.

Molecular Properties

Compound Name3-[(5-fluoro-2-methylphenyl)methyl-propan-2-ylamino]-N'-hydroxypropanimidamide
PubChem CID105371839
Molecular FormulaC14H22FN3O
Molecular Weight267.35 g/mol
Exact Mass267.17
IUPAC Name3-[(5-fluoro-2-methylphenyl)methyl-propan-2-ylamino]-N'-hydroxypropanimidamide
SMILESCc1ccc(F)cc1CN(CC/C(N)=N/O)C(C)C
InChIInChI=1S/C14H22FN3O/c1-10(2)18(7-6-14(16)17-19)9-12-8-13(15)5-4-11(12)3/h4-5,8,10,19H,6-7,9H2,1-3H3,(H2,16,17)
InChIKeyLXAQFTWTRFXGOO-UHFFFAOYSA-N
XLogP2.48
TPSA61.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.35
LogP ≤ 52.48
H-Bond Donors ≤ 52
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-[(5-fluoro-2-methylphenyl)methyl-propan-2-ylamino]ethanol
CID 115970192
3-[(3,5-difluorophenyl)methyl-propan-2-ylamino]-N'-hydroxypropanimidamide
CID 105403745
3-[(5-fluoro-2-methylphenyl)sulfonyl-propan-2-ylamino]-N'-hydroxypropanimidamide
CID 76911520
3-[(4-ethylphenyl)methyl-propan-2-ylamino]-N'-hydroxypropanimidamide
CID 76929898
N'-hydroxy-3-[naphthalen-1-ylmethyl(propan-2-yl)amino]propanimidamide
CID 76911368
3-[(2,5-difluorophenyl)sulfonyl-propan-2-ylamino]-N'-hydroxypropanimidamide
CID 76911538
3-[(2,3-dichlorophenyl)methyl-propan-2-ylamino]-N'-hydroxypropanimidamide
CID 107306583
3-[(3,4-dimethylphenyl)methyl-methylamino]-N'-hydroxypropanimidamide
CID 54977733
2-[(2,5-difluorophenyl)methyl-propan-2-ylamino]ethanol
CID 62021731
N'-hydroxy-3-[propan-2-yl(pyridin-2-ylmethyl)amino]propanimidamide
CID 54998003
3-[(5-fluoro-2-methoxyphenyl)methyl-propan-2-ylamino]propanoic acid
CID 60838993
2-[(4-fluorophenyl)methyl-propan-2-ylamino]-N'-hydroxyethanimidamide
CID 77044595

Frequently Asked Questions

What is the IUPAC name of 3-[(5-fluoro-2-methylphenyl)methyl-propan-2-ylamino]-N'-hydroxypropanimidamide?
The IUPAC name of 3-[(5-fluoro-2-methylphenyl)methyl-propan-2-ylamino]-N'-hydroxypropanimidamide (CID 105371839) is 3-[(5-fluoro-2-methylphenyl)methyl-propan-2-ylamino]-N'-hydroxypropanimidamide.
What is the SMILES notation for 3-[(5-fluoro-2-methylphenyl)methyl-propan-2-ylamino]-N'-hydroxypropanimidamide?
The canonical SMILES for 3-[(5-fluoro-2-methylphenyl)methyl-propan-2-ylamino]-N'-hydroxypropanimidamide is Cc1ccc(F)cc1CN(CC/C(N)=N/O)C(C)C.
What is the InChIKey of 3-[(5-fluoro-2-methylphenyl)methyl-propan-2-ylamino]-N'-hydroxypropanimidamide?
The InChIKey is LXAQFTWTRFXGOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22FN3O/c1-10(2)18(7-6-14(16)17-19)9-12-8-13(15)5-4-11(12)3/h4-5,8,10,19H,6-7,9H2,1-3H3,(H2,16,17).
What are the key properties of 3-[(5-fluoro-2-methylphenyl)methyl-propan-2-ylamino]-N'-hydroxypropanimidamide?
3-[(5-fluoro-2-methylphenyl)methyl-propan-2-ylamino]-N'-hydroxypropanimidamide has a molecular weight of 267.35 g/mol, XLogP of 2.48, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-fluoro-2-methylphenyl)methyl-propan-2-ylamino]-N'-hydroxypropanimidamide is sourced from PubChem (CID 105371839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).