3-(but-2-ynylamino)-N'-hydroxypentanimidamide

C9H17N3O — CID 104861152

IUPAC3-(but-2-ynylamino)-N'-hydroxypentanimidamide
SMILESCC#CCNC(CC)CC(N)=NO
InChIInChI=1S/C9H17N3O/c1-3-5-6-11-8(4-2)7-9(10)12-13/h8,11,13H,4,6-7H2,1-2H3,(H2,10,12)
InChIKeyMHDZFUIGHFSMPW-UHFFFAOYSA-N
MW183.25 g/mol
LogP0.51
Rot. Bonds5

About 3-(but-2-ynylamino)-N'-hydroxypentanimidamide

3-(but-2-ynylamino)-N'-hydroxypentanimidamide (PubChem CID 104861152) has the molecular formula C9H17N3O and a molecular weight of 183.25 g/mol. Its IUPAC name is 3-(but-2-ynylamino)-N'-hydroxypentanimidamide.

Molecular Properties

Compound Name3-(but-2-ynylamino)-N'-hydroxypentanimidamide
PubChem CID104861152
Molecular FormulaC9H17N3O
Molecular Weight183.25 g/mol
Exact Mass183.14
IUPAC Name3-(but-2-ynylamino)-N'-hydroxypentanimidamide
SMILESCC#CCNC(CC)CC(N)=NO
InChIInChI=1S/C9H17N3O/c1-3-5-6-11-8(4-2)7-9(10)12-13/h8,11,13H,4,6-7H2,1-2H3,(H2,10,12)
InChIKeyMHDZFUIGHFSMPW-UHFFFAOYSA-N
XLogP0.51
TPSA70.64 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.25
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-3-(prop-2-ynylamino)pentanimidamide
CID 77026270
3-[2-(dimethylamino)ethylamino]-N'-hydroxypentanimidamide
CID 77028742
N'-hydroxy-3-(3-hydroxypropylamino)pentanimidamide
CID 77029003
3-[3-(dimethylamino)propylamino]-N'-hydroxypentanimidamide
CID 77029774
N'-hydroxy-3-(3-methylsulfanylpropylamino)pentanimidamide
CID 77029932
3-(butan-2-ylamino)-N'-hydroxypentanimidamide
CID 77026652
3-(1,3-dihydroxypropan-2-ylamino)-N'-hydroxypentanimidamide
CID 77065010
N'-hydroxy-3-[(4-hydroxy-2-methylbutyl)amino]pentanimidamide
CID 77112816
N'-hydroxy-3-(2-methylsulfonylethylamino)pentanimidamide
CID 77025369
3-[(1-amino-1-hydroxyiminopentan-3-yl)amino]-2,2-dimethylpropanamide
CID 106277761
N'-hydroxy-3-(5-methylhexylamino)pentanimidamide
CID 115325880
N'-hydroxy-3-(7-methyloctylamino)pentanimidamide
CID 114004141

Frequently Asked Questions

What is the IUPAC name of 3-(but-2-ynylamino)-N'-hydroxypentanimidamide?
The IUPAC name of 3-(but-2-ynylamino)-N'-hydroxypentanimidamide (CID 104861152) is 3-(but-2-ynylamino)-N'-hydroxypentanimidamide.
What is the SMILES notation for 3-(but-2-ynylamino)-N'-hydroxypentanimidamide?
The canonical SMILES for 3-(but-2-ynylamino)-N'-hydroxypentanimidamide is CC#CCNC(CC)CC(N)=NO.
What is the InChIKey of 3-(but-2-ynylamino)-N'-hydroxypentanimidamide?
The InChIKey is MHDZFUIGHFSMPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N3O/c1-3-5-6-11-8(4-2)7-9(10)12-13/h8,11,13H,4,6-7H2,1-2H3,(H2,10,12).
What are the key properties of 3-(but-2-ynylamino)-N'-hydroxypentanimidamide?
3-(but-2-ynylamino)-N'-hydroxypentanimidamide has a molecular weight of 183.25 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 3-(but-2-ynylamino)-N'-hydroxypentanimidamide is sourced from PubChem (CID 104861152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).