2-[[4-(furan-2-yl)butan-2-ylamino]methyl]-N'-hydroxybenzenecarboximidamide

C16H21N3O2 — CID 77032802

IUPAC2-[[4-(furan-2-yl)butan-2-ylamino]methyl]-N'-hydroxybenzenecarboximidamide
SMILESCC(CCc1ccco1)NCc1ccccc1C(N)=NO
InChIInChI=1S/C16H21N3O2/c1-12(8-9-14-6-4-10-21-14)18-11-13-5-2-3-7-15(13)16(17)19-20/h2-7,10,12,18,20H,8-9,11H2,1H3,(H2,17,19)
InChIKeyMVOHVFMWPKODBP-UHFFFAOYSA-N
MW287.36 g/mol
LogP2.48
Rot. Bonds7

About 2-[[4-(furan-2-yl)butan-2-ylamino]methyl]-N'-hydroxybenzenecarboximidamide

2-[[4-(furan-2-yl)butan-2-ylamino]methyl]-N'-hydroxybenzenecarboximidamide (PubChem CID 77032802) has the molecular formula C16H21N3O2 and a molecular weight of 287.36 g/mol. Its IUPAC name is 2-[[4-(furan-2-yl)butan-2-ylamino]methyl]-N'-hydroxybenzenecarboximidamide.

Molecular Properties

Compound Name2-[[4-(furan-2-yl)butan-2-ylamino]methyl]-N'-hydroxybenzenecarboximidamide
PubChem CID77032802
Molecular FormulaC16H21N3O2
Molecular Weight287.36 g/mol
Exact Mass287.16
IUPAC Name2-[[4-(furan-2-yl)butan-2-ylamino]methyl]-N'-hydroxybenzenecarboximidamide
SMILESCC(CCc1ccco1)NCc1ccccc1C(N)=NO
InChIInChI=1S/C16H21N3O2/c1-12(8-9-14-6-4-10-21-14)18-11-13-5-2-3-7-15(13)16(17)19-20/h2-7,10,12,18,20H,8-9,11H2,1H3,(H2,17,19)
InChIKeyMVOHVFMWPKODBP-UHFFFAOYSA-N
XLogP2.48
TPSA83.78 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 52.48
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

2-[(heptan-2-ylamino)methyl]-N'-hydroxybenzenecarboximidamide
CID 77031931
4-[[4-(furan-2-yl)butan-2-ylamino]methyl]benzene-1,2,3-triol
CID 107730421
2-[4-(furan-2-yl)butan-2-ylamino]-N'-hydroxypropanimidamide
CID 77030711
2-fluoro-3-[[2-(furan-2-yl)ethylamino]methyl]-N'-hydroxybenzenecarboximidamide
CID 107116987
N-(furan-2-ylmethyl)-4-phenylbutan-2-amine
CID 3156796
2-[(but-3-yn-2-ylamino)methyl]-N'-hydroxybenzenecarboximidamide
CID 114417441
2-[[1-(2-chlorophenyl)ethylamino]methyl]-N'-hydroxybenzenecarboximidamide
CID 77031145
2-fluoro-3-[[[(1R)-1-(furan-2-yl)ethyl]amino]methyl]-N'-hydroxybenzenecarboximidamide
CID 107117299
2-[(hexan-3-ylamino)methyl]-N'-hydroxybenzenecarboximidamide
CID 77028016
2-[4-[[4-(furan-2-yl)butan-2-ylamino]methyl]phenyl]acetic acid
CID 103246843
N-[(2,5-difluorophenyl)methyl]-4-(furan-2-yl)butan-2-amine
CID 43312742
2-fluoro-N'-hydroxy-3-[(5-hydroxypentan-2-ylamino)methyl]benzenecarboximidamide
CID 107117241

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(furan-2-yl)butan-2-ylamino]methyl]-N'-hydroxybenzenecarboximidamide?
The IUPAC name of 2-[[4-(furan-2-yl)butan-2-ylamino]methyl]-N'-hydroxybenzenecarboximidamide (CID 77032802) is 2-[[4-(furan-2-yl)butan-2-ylamino]methyl]-N'-hydroxybenzenecarboximidamide.
What is the SMILES notation for 2-[[4-(furan-2-yl)butan-2-ylamino]methyl]-N'-hydroxybenzenecarboximidamide?
The canonical SMILES for 2-[[4-(furan-2-yl)butan-2-ylamino]methyl]-N'-hydroxybenzenecarboximidamide is CC(CCc1ccco1)NCc1ccccc1C(N)=NO.
What is the InChIKey of 2-[[4-(furan-2-yl)butan-2-ylamino]methyl]-N'-hydroxybenzenecarboximidamide?
The InChIKey is MVOHVFMWPKODBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O2/c1-12(8-9-14-6-4-10-21-14)18-11-13-5-2-3-7-15(13)16(17)19-20/h2-7,10,12,18,20H,8-9,11H2,1H3,(H2,17,19).
What are the key properties of 2-[[4-(furan-2-yl)butan-2-ylamino]methyl]-N'-hydroxybenzenecarboximidamide?
2-[[4-(furan-2-yl)butan-2-ylamino]methyl]-N'-hydroxybenzenecarboximidamide has a molecular weight of 287.36 g/mol, XLogP of 2.48, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(furan-2-yl)butan-2-ylamino]methyl]-N'-hydroxybenzenecarboximidamide is sourced from PubChem (CID 77032802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).