N'-hydroxy-4-[(1-phenylpropylamino)methyl]benzenecarboximidamide

C17H21N3O — CID 77030088

IUPACN'-hydroxy-4-[(1-phenylpropylamino)methyl]benzenecarboximidamide
SMILESCCC(NCc1ccc(C(N)=NO)cc1)c1ccccc1
InChIInChI=1S/C17H21N3O/c1-2-16(14-6-4-3-5-7-14)19-12-13-8-10-15(11-9-13)17(18)20-21/h3-11,16,19,21H,2,12H2,1H3,(H2,18,20)
InChIKeyVQJLILYYYYUNPF-UHFFFAOYSA-N
MW283.38 g/mol
LogP3.02
Rot. Bonds6

About N'-hydroxy-4-[(1-phenylpropylamino)methyl]benzenecarboximidamide

N'-hydroxy-4-[(1-phenylpropylamino)methyl]benzenecarboximidamide (PubChem CID 77030088) has the molecular formula C17H21N3O and a molecular weight of 283.38 g/mol. Its IUPAC name is N'-hydroxy-4-[(1-phenylpropylamino)methyl]benzenecarboximidamide.

Molecular Properties

Compound NameN'-hydroxy-4-[(1-phenylpropylamino)methyl]benzenecarboximidamide
PubChem CID77030088
Molecular FormulaC17H21N3O
Molecular Weight283.38 g/mol
Exact Mass283.17
IUPAC NameN'-hydroxy-4-[(1-phenylpropylamino)methyl]benzenecarboximidamide
SMILESCCC(NCc1ccc(C(N)=NO)cc1)c1ccccc1
InChIInChI=1S/C17H21N3O/c1-2-16(14-6-4-3-5-7-14)19-12-13-8-10-15(11-9-13)17(18)20-21/h3-11,16,19,21H,2,12H2,1H3,(H2,18,20)
InChIKeyVQJLILYYYYUNPF-UHFFFAOYSA-N
XLogP3.02
TPSA70.64 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.38
LogP ≤ 53.02
H-Bond Donors ≤ 53
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

N-[(4-cyclopropylphenyl)methyl]-1-phenylpropan-1-amine
CID 79979602
N-[4-[(1-phenylpropylamino)methyl]phenyl]acetamide
CID 62049518
4-(anilinomethyl)-N'-hydroxybenzenecarboximidamide
CID 77025269
4-[[[(1R)-2-hydroxy-1-phenylethyl]amino]methyl]benzamide
CID 103766364
4-[[1-(diethylamino)propan-2-ylamino]methyl]-N'-hydroxybenzenecarboximidamide
CID 77032034
4-[(1-ethoxypropan-2-ylamino)methyl]-N'-hydroxybenzenecarboximidamide
CID 77032610
N'-hydroxy-4-[[[(1S)-1-thiophen-2-ylethyl]amino]methyl]benzenecarboximidamide
CID 81408328
N-[4-[[[(1S)-1-phenylpropyl]amino]methyl]phenyl]ethanesulfonamide
CID 97212917
N'-hydroxy-4-[(3-propan-2-ylanilino)methyl]benzenecarboximidamide
CID 77029366
2-[(1-phenylpropylamino)methyl]phenol
CID 62305715
1-phenyl-N-(pyrimidin-5-ylmethyl)propan-1-amine
CID 62759378
N'-hydroxy-4-[(2-phenylsulfanylethylamino)methyl]benzenecarboximidamide
CID 77026378

Frequently Asked Questions

What is the IUPAC name of N'-hydroxy-4-[(1-phenylpropylamino)methyl]benzenecarboximidamide?
The IUPAC name of N'-hydroxy-4-[(1-phenylpropylamino)methyl]benzenecarboximidamide (CID 77030088) is N'-hydroxy-4-[(1-phenylpropylamino)methyl]benzenecarboximidamide.
What is the SMILES notation for N'-hydroxy-4-[(1-phenylpropylamino)methyl]benzenecarboximidamide?
The canonical SMILES for N'-hydroxy-4-[(1-phenylpropylamino)methyl]benzenecarboximidamide is CCC(NCc1ccc(C(N)=NO)cc1)c1ccccc1.
What is the InChIKey of N'-hydroxy-4-[(1-phenylpropylamino)methyl]benzenecarboximidamide?
The InChIKey is VQJLILYYYYUNPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O/c1-2-16(14-6-4-3-5-7-14)19-12-13-8-10-15(11-9-13)17(18)20-21/h3-11,16,19,21H,2,12H2,1H3,(H2,18,20).
What are the key properties of N'-hydroxy-4-[(1-phenylpropylamino)methyl]benzenecarboximidamide?
N'-hydroxy-4-[(1-phenylpropylamino)methyl]benzenecarboximidamide has a molecular weight of 283.38 g/mol, XLogP of 3.02, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-4-[(1-phenylpropylamino)methyl]benzenecarboximidamide is sourced from PubChem (CID 77030088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).