1-(2-methylbut-3-yn-2-ylamino)propan-2-one;hydrochloride

C8H14ClNO — CID 53444389

IUPAC1-(2-methylbut-3-yn-2-ylamino)propan-2-one;hydrochloride
SMILESC#CC(C)(C)NCC(C)=O.Cl
InChIInChI=1S/C8H13NO.ClH/c1-5-8(3,4)9-6-7(2)10;/h1,9H,6H2,2-4H3;1H
InChIKeyKJKSFIHNSDDDIS-UHFFFAOYSA-N
MW175.66 g/mol
LogP1.00
Rot. Bonds3

About 1-(2-methylbut-3-yn-2-ylamino)propan-2-one;hydrochloride

1-(2-methylbut-3-yn-2-ylamino)propan-2-one;hydrochloride (PubChem CID 53444389) has the molecular formula C8H14ClNO and a molecular weight of 175.66 g/mol. Its IUPAC name is 1-(2-methylbut-3-yn-2-ylamino)propan-2-one;hydrochloride.

Molecular Properties

Compound Name1-(2-methylbut-3-yn-2-ylamino)propan-2-one;hydrochloride
PubChem CID53444389
Molecular FormulaC8H14ClNO
Molecular Weight175.66 g/mol
Exact Mass175.08
IUPAC Name1-(2-methylbut-3-yn-2-ylamino)propan-2-one;hydrochloride
SMILESC#CC(C)(C)NCC(C)=O.Cl
InChIInChI=1S/C8H13NO.ClH/c1-5-8(3,4)9-6-7(2)10;/h1,9H,6H2,2-4H3;1H
InChIKeyKJKSFIHNSDDDIS-UHFFFAOYSA-N
XLogP1.00
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.66
LogP ≤ 51.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2-methylbut-3-yn-2-ylamino)propan-2-one;hydrochloride?
The IUPAC name of 1-(2-methylbut-3-yn-2-ylamino)propan-2-one;hydrochloride (CID 53444389) is 1-(2-methylbut-3-yn-2-ylamino)propan-2-one;hydrochloride.
What is the SMILES notation for 1-(2-methylbut-3-yn-2-ylamino)propan-2-one;hydrochloride?
The canonical SMILES for 1-(2-methylbut-3-yn-2-ylamino)propan-2-one;hydrochloride is C#CC(C)(C)NCC(C)=O.Cl.
What is the InChIKey of 1-(2-methylbut-3-yn-2-ylamino)propan-2-one;hydrochloride?
The InChIKey is KJKSFIHNSDDDIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO.ClH/c1-5-8(3,4)9-6-7(2)10;/h1,9H,6H2,2-4H3;1H.
What are the key properties of 1-(2-methylbut-3-yn-2-ylamino)propan-2-one;hydrochloride?
1-(2-methylbut-3-yn-2-ylamino)propan-2-one;hydrochloride has a molecular weight of 175.66 g/mol, XLogP of 1.00, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylbut-3-yn-2-ylamino)propan-2-one;hydrochloride is sourced from PubChem (CID 53444389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).