4-(dimethylamino)-N-[(2S)-1-hydroxypropan-2-yl]but-2-ynamide

C9H16N2O2 — CID 130978657

IUPAC4-(dimethylamino)-N-[(2S)-1-hydroxypropan-2-yl]but-2-ynamide
SMILESC[C@@H](CO)NC(=O)C#CCN(C)C
InChIInChI=1S/C9H16N2O2/c1-8(7-12)10-9(13)5-4-6-11(2)3/h8,12H,6-7H2,1-3H3,(H,10,13)/t8-/m0/s1
InChIKeyNWTUBXJCZMOTCJ-QMMMGPOBSA-N
MW184.24 g/mol
LogP-0.95
Rot. Bonds3

About 4-(dimethylamino)-N-[(2S)-1-hydroxypropan-2-yl]but-2-ynamide

4-(dimethylamino)-N-[(2S)-1-hydroxypropan-2-yl]but-2-ynamide (PubChem CID 130978657) has the molecular formula C9H16N2O2 and a molecular weight of 184.24 g/mol. Its IUPAC name is 4-(dimethylamino)-N-[(2S)-1-hydroxypropan-2-yl]but-2-ynamide.

Molecular Properties

Compound Name4-(dimethylamino)-N-[(2S)-1-hydroxypropan-2-yl]but-2-ynamide
PubChem CID130978657
Molecular FormulaC9H16N2O2
Molecular Weight184.24 g/mol
Exact Mass184.12
IUPAC Name4-(dimethylamino)-N-[(2S)-1-hydroxypropan-2-yl]but-2-ynamide
SMILESC[C@@H](CO)NC(=O)C#CCN(C)C
InChIInChI=1S/C9H16N2O2/c1-8(7-12)10-9(13)5-4-6-11(2)3/h8,12H,6-7H2,1-3H3,(H,10,13)/t8-/m0/s1
InChIKeyNWTUBXJCZMOTCJ-QMMMGPOBSA-N
XLogP-0.95
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.24
LogP ≤ 5-0.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 4-(dimethylamino)-N-[(2S)-1-hydroxypropan-2-yl]but-2-ynamide?
The IUPAC name of 4-(dimethylamino)-N-[(2S)-1-hydroxypropan-2-yl]but-2-ynamide (CID 130978657) is 4-(dimethylamino)-N-[(2S)-1-hydroxypropan-2-yl]but-2-ynamide.
What is the SMILES notation for 4-(dimethylamino)-N-[(2S)-1-hydroxypropan-2-yl]but-2-ynamide?
The canonical SMILES for 4-(dimethylamino)-N-[(2S)-1-hydroxypropan-2-yl]but-2-ynamide is C[C@@H](CO)NC(=O)C#CCN(C)C.
What is the InChIKey of 4-(dimethylamino)-N-[(2S)-1-hydroxypropan-2-yl]but-2-ynamide?
The InChIKey is NWTUBXJCZMOTCJ-QMMMGPOBSA-N. The full InChI is InChI=1S/C9H16N2O2/c1-8(7-12)10-9(13)5-4-6-11(2)3/h8,12H,6-7H2,1-3H3,(H,10,13)/t8-/m0/s1.
What are the key properties of 4-(dimethylamino)-N-[(2S)-1-hydroxypropan-2-yl]but-2-ynamide?
4-(dimethylamino)-N-[(2S)-1-hydroxypropan-2-yl]but-2-ynamide has a molecular weight of 184.24 g/mol, XLogP of -0.95, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(dimethylamino)-N-[(2S)-1-hydroxypropan-2-yl]but-2-ynamide is sourced from PubChem (CID 130978657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).