3-fluoro-4-[(heptan-2-ylamino)methyl]-N'-hydroxybenzenecarboximidamide

C15H24FN3O — CID 77031929

IUPAC3-fluoro-4-[(heptan-2-ylamino)methyl]-N'-hydroxybenzenecarboximidamide
SMILESCCCCCC(C)NCc1ccc(C(N)=NO)cc1F
InChIInChI=1S/C15H24FN3O/c1-3-4-5-6-11(2)18-10-13-8-7-12(9-14(13)16)15(17)19-20/h7-9,11,18,20H,3-6,10H2,1-2H3,(H2,17,19)
InChIKeyRZHAJVBIGVJWPU-UHFFFAOYSA-N
MW281.38 g/mol
LogP2.98
Rot. Bonds8

About 3-fluoro-4-[(heptan-2-ylamino)methyl]-N'-hydroxybenzenecarboximidamide

3-fluoro-4-[(heptan-2-ylamino)methyl]-N'-hydroxybenzenecarboximidamide (PubChem CID 77031929) has the molecular formula C15H24FN3O and a molecular weight of 281.38 g/mol. Its IUPAC name is 3-fluoro-4-[(heptan-2-ylamino)methyl]-N'-hydroxybenzenecarboximidamide.

Molecular Properties

Compound Name3-fluoro-4-[(heptan-2-ylamino)methyl]-N'-hydroxybenzenecarboximidamide
PubChem CID77031929
Molecular FormulaC15H24FN3O
Molecular Weight281.38 g/mol
Exact Mass281.19
IUPAC Name3-fluoro-4-[(heptan-2-ylamino)methyl]-N'-hydroxybenzenecarboximidamide
SMILESCCCCCC(C)NCc1ccc(C(N)=NO)cc1F
InChIInChI=1S/C15H24FN3O/c1-3-4-5-6-11(2)18-10-13-8-7-12(9-14(13)16)15(17)19-20/h7-9,11,18,20H,3-6,10H2,1-2H3,(H2,17,19)
InChIKeyRZHAJVBIGVJWPU-UHFFFAOYSA-N
XLogP2.98
TPSA70.64 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.38
LogP ≤ 52.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-fluoro-4-[(hex-1-yn-3-ylamino)methyl]-N'-hydroxybenzenecarboximidamide
CID 106230912
2-[(heptan-2-ylamino)methyl]-N'-hydroxybenzenecarboximidamide
CID 77031931
N-[(4-bromo-2-fluorophenyl)methyl]octan-2-amine
CID 43220783
3-fluoro-N'-hydroxy-4-[[[(1S)-1-thiophen-2-ylethyl]amino]methyl]benzenecarboximidamide
CID 81407925
3-fluoro-N'-hydroxy-4-[[(4-hydroxy-1-methoxybutan-2-yl)amino]methyl]benzenecarboximidamide
CID 106161719
4-[[butan-2-yl(butyl)amino]methyl]-3-fluoro-N'-hydroxybenzenecarboximidamide
CID 76912069
4-(butylsulfanylmethyl)-3-fluoro-N'-hydroxybenzenecarboximidamide
CID 43615816
4-[(heptan-2-ylamino)methyl]benzene-1,3-diol
CID 43572707
3-fluoro-N'-hydroxy-4-(2-methylpentoxymethyl)benzenecarboximidamide
CID 103283920
3-fluoro-N'-hydroxy-4-[(2-methylpropylsulfamoylamino)methyl]benzenecarboximidamide
CID 114816592
N'-hydroxy-4-[(1-hydroxypropan-2-ylamino)methyl]-3-methylbenzenecarboximidamide
CID 114482743
4-[(4-ethylpiperazin-1-yl)methyl]-3-fluoro-N'-hydroxybenzenecarboximidamide
CID 24705768

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[(heptan-2-ylamino)methyl]-N'-hydroxybenzenecarboximidamide?
The IUPAC name of 3-fluoro-4-[(heptan-2-ylamino)methyl]-N'-hydroxybenzenecarboximidamide (CID 77031929) is 3-fluoro-4-[(heptan-2-ylamino)methyl]-N'-hydroxybenzenecarboximidamide.
What is the SMILES notation for 3-fluoro-4-[(heptan-2-ylamino)methyl]-N'-hydroxybenzenecarboximidamide?
The canonical SMILES for 3-fluoro-4-[(heptan-2-ylamino)methyl]-N'-hydroxybenzenecarboximidamide is CCCCCC(C)NCc1ccc(C(N)=NO)cc1F.
What is the InChIKey of 3-fluoro-4-[(heptan-2-ylamino)methyl]-N'-hydroxybenzenecarboximidamide?
The InChIKey is RZHAJVBIGVJWPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24FN3O/c1-3-4-5-6-11(2)18-10-13-8-7-12(9-14(13)16)15(17)19-20/h7-9,11,18,20H,3-6,10H2,1-2H3,(H2,17,19).
What are the key properties of 3-fluoro-4-[(heptan-2-ylamino)methyl]-N'-hydroxybenzenecarboximidamide?
3-fluoro-4-[(heptan-2-ylamino)methyl]-N'-hydroxybenzenecarboximidamide has a molecular weight of 281.38 g/mol, XLogP of 2.98, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[(heptan-2-ylamino)methyl]-N'-hydroxybenzenecarboximidamide is sourced from PubChem (CID 77031929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).