2-[1-[(but-3-yn-2-ylamino)methyl]cyclopropyl]-N'-hydroxyethanimidamide

C10H17N3O — CID 104921685

IUPAC2-[1-[(but-3-yn-2-ylamino)methyl]cyclopropyl]-N'-hydroxyethanimidamide
SMILESC#CC(C)NCC1(CC(N)=NO)CC1
InChIInChI=1S/C10H17N3O/c1-3-8(2)12-7-10(4-5-10)6-9(11)13-14/h1,8,12,14H,4-7H2,2H3,(H2,11,13)
InChIKeyQQOOBXOVHHWMSI-UHFFFAOYSA-N
MW195.27 g/mol
LogP0.51
Rot. Bonds5

About 2-[1-[(but-3-yn-2-ylamino)methyl]cyclopropyl]-N'-hydroxyethanimidamide

2-[1-[(but-3-yn-2-ylamino)methyl]cyclopropyl]-N'-hydroxyethanimidamide (PubChem CID 104921685) has the molecular formula C10H17N3O and a molecular weight of 195.27 g/mol. Its IUPAC name is 2-[1-[(but-3-yn-2-ylamino)methyl]cyclopropyl]-N'-hydroxyethanimidamide.

Molecular Properties

Compound Name2-[1-[(but-3-yn-2-ylamino)methyl]cyclopropyl]-N'-hydroxyethanimidamide
PubChem CID104921685
Molecular FormulaC10H17N3O
Molecular Weight195.27 g/mol
Exact Mass195.14
IUPAC Name2-[1-[(but-3-yn-2-ylamino)methyl]cyclopropyl]-N'-hydroxyethanimidamide
SMILESC#CC(C)NCC1(CC(N)=NO)CC1
InChIInChI=1S/C10H17N3O/c1-3-8(2)12-7-10(4-5-10)6-9(11)13-14/h1,8,12,14H,4-7H2,2H3,(H2,11,13)
InChIKeyQQOOBXOVHHWMSI-UHFFFAOYSA-N
XLogP0.51
TPSA70.64 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.27
LogP ≤ 50.51
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N'-hydroxy-2-[1-[(prop-2-ynylamino)methyl]cyclopropyl]ethanimidamide
CID 77071719
N'-hydroxy-2-[1-[[(1-hydroxy-3-methylbutan-2-yl)amino]methyl]cyclopropyl]ethanimidamide
CID 79250305
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-[[[(1S)-1-phenylethyl]amino]methyl]cyclopropyl]ethanimidamide
CID 79009132
2-[1-[(2,3-dimethylbutylamino)methyl]cyclopropyl]-N'-hydroxyethanimidamide
CID 77070622
N'-hydroxy-2-[1-[(1-hydroxypentan-3-ylamino)methyl]cyclopropyl]ethanimidamide
CID 104867238
N'-hydroxy-2-[1-[(2-methylbutylamino)methyl]cyclopropyl]ethanimidamide
CID 77071012
N'-hydroxy-2-[1-[[[(1R)-1-thiophen-2-ylethyl]amino]methyl]cyclopropyl]ethanimidamide
CID 81408624
5-(but-3-yn-2-ylamino)-N'-hydroxypentanimidamide
CID 104921688
N'-hydroxy-2-[1-[[(3-methylcyclobutyl)amino]methyl]cyclopropyl]ethanimidamide
CID 104861552
2-[1-[(1-cyclohexylpropylamino)methyl]cyclopropyl]-N'-hydroxyethanimidamide
CID 77070656

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(but-3-yn-2-ylamino)methyl]cyclopropyl]-N'-hydroxyethanimidamide?
The IUPAC name of 2-[1-[(but-3-yn-2-ylamino)methyl]cyclopropyl]-N'-hydroxyethanimidamide (CID 104921685) is 2-[1-[(but-3-yn-2-ylamino)methyl]cyclopropyl]-N'-hydroxyethanimidamide.
What is the SMILES notation for 2-[1-[(but-3-yn-2-ylamino)methyl]cyclopropyl]-N'-hydroxyethanimidamide?
The canonical SMILES for 2-[1-[(but-3-yn-2-ylamino)methyl]cyclopropyl]-N'-hydroxyethanimidamide is C#CC(C)NCC1(CC(N)=NO)CC1.
What is the InChIKey of 2-[1-[(but-3-yn-2-ylamino)methyl]cyclopropyl]-N'-hydroxyethanimidamide?
The InChIKey is QQOOBXOVHHWMSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N3O/c1-3-8(2)12-7-10(4-5-10)6-9(11)13-14/h1,8,12,14H,4-7H2,2H3,(H2,11,13).
What are the key properties of 2-[1-[(but-3-yn-2-ylamino)methyl]cyclopropyl]-N'-hydroxyethanimidamide?
2-[1-[(but-3-yn-2-ylamino)methyl]cyclopropyl]-N'-hydroxyethanimidamide has a molecular weight of 195.27 g/mol, XLogP of 0.51, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(but-3-yn-2-ylamino)methyl]cyclopropyl]-N'-hydroxyethanimidamide is sourced from PubChem (CID 104921685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).