N'-hydroxy-2-[1-[[[(1S)-1-phenylethyl]amino]methyl]cyclopropyl]ethanimidamide

C14H21N3O — CID 79009132

IUPACN'-hydroxy-2-[1-[[[(1S)-1-phenylethyl]amino]methyl]cyclopropyl]ethanimidamide
SMILESC[C@H](NCC1(CC(N)=NO)CC1)c1ccccc1
InChIInChI=1S/C14H21N3O/c1-11(12-5-3-2-4-6-12)16-10-14(7-8-14)9-13(15)17-18/h2-6,11,16,18H,7-10H2,1H3,(H2,15,17)/t11-/m0/s1
InChIKeySAWFMWDDYALQGF-NSHDSACASA-N
MW247.34 g/mol
LogP2.25
Rot. Bonds6

About N'-hydroxy-2-[1-[[[(1S)-1-phenylethyl]amino]methyl]cyclopropyl]ethanimidamide

N'-hydroxy-2-[1-[[[(1S)-1-phenylethyl]amino]methyl]cyclopropyl]ethanimidamide (PubChem CID 79009132) has the molecular formula C14H21N3O and a molecular weight of 247.34 g/mol. Its IUPAC name is N'-hydroxy-2-[1-[[[(1S)-1-phenylethyl]amino]methyl]cyclopropyl]ethanimidamide.

Molecular Properties

Compound NameN'-hydroxy-2-[1-[[[(1S)-1-phenylethyl]amino]methyl]cyclopropyl]ethanimidamide
PubChem CID79009132
Molecular FormulaC14H21N3O
Molecular Weight247.34 g/mol
Exact Mass247.17
IUPAC NameN'-hydroxy-2-[1-[[[(1S)-1-phenylethyl]amino]methyl]cyclopropyl]ethanimidamide
SMILESC[C@H](NCC1(CC(N)=NO)CC1)c1ccccc1
InChIInChI=1S/C14H21N3O/c1-11(12-5-3-2-4-6-12)16-10-14(7-8-14)9-13(15)17-18/h2-6,11,16,18H,7-10H2,1H3,(H2,15,17)/t11-/m0/s1
InChIKeySAWFMWDDYALQGF-NSHDSACASA-N
XLogP2.25
TPSA70.64 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.34
LogP ≤ 52.25
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-2-[1-[[1-(4-methylphenyl)ethylamino]methyl]cyclopropyl]ethanimidamide
CID 77070820
N'-hydroxy-2-[1-[[[(1R)-1-(4-methylphenyl)ethyl]amino]methyl]cyclopropyl]ethanimidamide
CID 81355976
N'-hydroxy-2-[1-[[[(1R)-1-thiophen-2-ylethyl]amino]methyl]cyclopropyl]ethanimidamide
CID 81408624
N'-hydroxy-2-[1-(1-phenylethoxymethyl)cyclopropyl]ethanimidamide
CID 77071325
2-[1-[[1-(2,5-dimethylfuran-3-yl)ethylamino]methyl]cyclopropyl]-N'-hydroxyethanimidamide
CID 77070871
2-[1-[[1-(4-fluorophenyl)propan-2-ylamino]methyl]cyclopropyl]-N'-hydroxyethanimidamide
CID 77071022
2-[1-[(2,6-dimethylanilino)methyl]cyclopropyl]-N'-hydroxyethanimidamide
CID 77070554
2-[1-[(but-3-yn-2-ylamino)methyl]cyclopropyl]-N'-hydroxyethanimidamide
CID 104921685
N'-hydroxy-2-[1-[[(1-hydroxy-3-methylbutan-2-yl)amino]methyl]cyclopropyl]ethanimidamide
CID 79250305
4-[1-[[1-(hydroxymethyl)cyclopropyl]methylamino]ethyl]phenol
CID 115454338
N'-hydroxy-2-[1-[(2-phenoxyethylamino)methyl]cyclopropyl]ethanimidamide
CID 77070663
N-[(4-methyloxan-4-yl)methyl]-1-phenylethanamine
CID 103742213

Frequently Asked Questions

What is the IUPAC name of N'-hydroxy-2-[1-[[[(1S)-1-phenylethyl]amino]methyl]cyclopropyl]ethanimidamide?
The IUPAC name of N'-hydroxy-2-[1-[[[(1S)-1-phenylethyl]amino]methyl]cyclopropyl]ethanimidamide (CID 79009132) is N'-hydroxy-2-[1-[[[(1S)-1-phenylethyl]amino]methyl]cyclopropyl]ethanimidamide.
What is the SMILES notation for N'-hydroxy-2-[1-[[[(1S)-1-phenylethyl]amino]methyl]cyclopropyl]ethanimidamide?
The canonical SMILES for N'-hydroxy-2-[1-[[[(1S)-1-phenylethyl]amino]methyl]cyclopropyl]ethanimidamide is C[C@H](NCC1(CC(N)=NO)CC1)c1ccccc1.
What is the InChIKey of N'-hydroxy-2-[1-[[[(1S)-1-phenylethyl]amino]methyl]cyclopropyl]ethanimidamide?
The InChIKey is SAWFMWDDYALQGF-NSHDSACASA-N. The full InChI is InChI=1S/C14H21N3O/c1-11(12-5-3-2-4-6-12)16-10-14(7-8-14)9-13(15)17-18/h2-6,11,16,18H,7-10H2,1H3,(H2,15,17)/t11-/m0/s1.
What are the key properties of N'-hydroxy-2-[1-[[[(1S)-1-phenylethyl]amino]methyl]cyclopropyl]ethanimidamide?
N'-hydroxy-2-[1-[[[(1S)-1-phenylethyl]amino]methyl]cyclopropyl]ethanimidamide has a molecular weight of 247.34 g/mol, XLogP of 2.25, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-2-[1-[[[(1S)-1-phenylethyl]amino]methyl]cyclopropyl]ethanimidamide is sourced from PubChem (CID 79009132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).