3-[(1R)-1-aminoethyl]-N'-hydroxybenzenecarboximidamide

C9H13N3O — CID 172793905

IUPAC3-[(1R)-1-aminoethyl]-N'-hydroxybenzenecarboximidamide
SMILESC[C@@H](N)c1cccc(C(N)=NO)c1
InChIInChI=1S/C9H13N3O/c1-6(10)7-3-2-4-8(5-7)9(11)12-13/h2-6,13H,10H2,1H3,(H2,11,12)/t6-/m1/s1
InChIKeyPYBIKGRNVRRWEW-ZCFIWIBFSA-N
MW179.22 g/mol
LogP0.80
Rot. Bonds2

About 3-[(1R)-1-aminoethyl]-N'-hydroxybenzenecarboximidamide

3-[(1R)-1-aminoethyl]-N'-hydroxybenzenecarboximidamide (PubChem CID 172793905) has the molecular formula C9H13N3O and a molecular weight of 179.22 g/mol. Its IUPAC name is 3-[(1R)-1-aminoethyl]-N'-hydroxybenzenecarboximidamide.

Molecular Properties

Compound Name3-[(1R)-1-aminoethyl]-N'-hydroxybenzenecarboximidamide
PubChem CID172793905
Molecular FormulaC9H13N3O
Molecular Weight179.22 g/mol
Exact Mass179.11
IUPAC Name3-[(1R)-1-aminoethyl]-N'-hydroxybenzenecarboximidamide
SMILESC[C@@H](N)c1cccc(C(N)=NO)c1
InChIInChI=1S/C9H13N3O/c1-6(10)7-3-2-4-8(5-7)9(11)12-13/h2-6,13H,10H2,1H3,(H2,11,12)/t6-/m1/s1
InChIKeyPYBIKGRNVRRWEW-ZCFIWIBFSA-N
XLogP0.80
TPSA84.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.22
LogP ≤ 50.80
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'-hydroxy-3-(1-hydroxyethyl)benzenecarboximidamide
CID 87091093
3-(dimethoxymethyl)-N'-hydroxybenzenecarboximidamide
CID 145422329
N'-hydroxy-3-methylbenzenecarboximidamide
CID 162202893
3-(1-aminoethyl)-N,N-dimethylbenzamide
CID 70320648
N'-hydroxy-3-(2-methylpropoxy)benzenecarboximidamide
CID 24698660
methyl 3-[(1S)-1-aminoethyl]benzoate;hydrochloride
CID 74889916
N'-hydroxy-3-(2-hydroxypropoxy)benzenecarboximidamide
CID 141009945
3-[butan-2-yl(methyl)amino]-N'-hydroxybenzenecarboximidamide
CID 62971843
N'-hydroxy-3-phenylbenzenecarboximidamide
CID 6023857
1-(3-propan-2-ylphenyl)ethanamine
CID 63886929
N'-hydroxy-3-(2-methylpropylsulfanylmethyl)benzenecarboximidamide
CID 43125833
N'-hydroxy-4-(3-propan-2-ylphenoxy)benzenecarboximidamide
CID 43111282

Frequently Asked Questions

What is the IUPAC name of 3-[(1R)-1-aminoethyl]-N'-hydroxybenzenecarboximidamide?
The IUPAC name of 3-[(1R)-1-aminoethyl]-N'-hydroxybenzenecarboximidamide (CID 172793905) is 3-[(1R)-1-aminoethyl]-N'-hydroxybenzenecarboximidamide.
What is the SMILES notation for 3-[(1R)-1-aminoethyl]-N'-hydroxybenzenecarboximidamide?
The canonical SMILES for 3-[(1R)-1-aminoethyl]-N'-hydroxybenzenecarboximidamide is C[C@@H](N)c1cccc(C(N)=NO)c1.
What is the InChIKey of 3-[(1R)-1-aminoethyl]-N'-hydroxybenzenecarboximidamide?
The InChIKey is PYBIKGRNVRRWEW-ZCFIWIBFSA-N. The full InChI is InChI=1S/C9H13N3O/c1-6(10)7-3-2-4-8(5-7)9(11)12-13/h2-6,13H,10H2,1H3,(H2,11,12)/t6-/m1/s1.
What are the key properties of 3-[(1R)-1-aminoethyl]-N'-hydroxybenzenecarboximidamide?
3-[(1R)-1-aminoethyl]-N'-hydroxybenzenecarboximidamide has a molecular weight of 179.22 g/mol, XLogP of 0.80, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R)-1-aminoethyl]-N'-hydroxybenzenecarboximidamide is sourced from PubChem (CID 172793905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).