N-but-3-yn-2-yl-4-(methylamino)butanamide

C9H16N2O — CID 114417259

IUPACN-but-3-yn-2-yl-4-(methylamino)butanamide
SMILESC#CC(C)NC(=O)CCCNC
InChIInChI=1S/C9H16N2O/c1-4-8(2)11-9(12)6-5-7-10-3/h1,8,10H,5-7H2,2-3H3,(H,11,12)
InChIKeyDTYALLUZKSGVCM-UHFFFAOYSA-N
MW168.24 g/mol
LogP0.12
Rot. Bonds5

About N-but-3-yn-2-yl-4-(methylamino)butanamide

N-but-3-yn-2-yl-4-(methylamino)butanamide (PubChem CID 114417259) has the molecular formula C9H16N2O and a molecular weight of 168.24 g/mol. Its IUPAC name is N-but-3-yn-2-yl-4-(methylamino)butanamide.

Molecular Properties

Compound NameN-but-3-yn-2-yl-4-(methylamino)butanamide
PubChem CID114417259
Molecular FormulaC9H16N2O
Molecular Weight168.24 g/mol
Exact Mass168.13
IUPAC NameN-but-3-yn-2-yl-4-(methylamino)butanamide
SMILESC#CC(C)NC(=O)CCCNC
InChIInChI=1S/C9H16N2O/c1-4-8(2)11-9(12)6-5-7-10-3/h1,8,10H,5-7H2,2-3H3,(H,11,12)
InChIKeyDTYALLUZKSGVCM-UHFFFAOYSA-N
XLogP0.12
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.24
LogP ≤ 50.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N,N'-bis(but-3-yn-2-yl)decanediamide
CID 142746556
N-but-3-yn-2-yl-4-hydroxybutanamide
CID 114420372
N-but-3-yn-2-ylhexanamide
CID 114389654
N-hex-1-yn-3-yl-4-(methylamino)butanamide
CID 106230477
N-but-3-yn-2-yl-4-hydroxypentanamide
CID 114420373
methyl 3-methyl-2-[4-(methylamino)butanoylamino]butanoate
CID 60841891
N-but-3-yn-2-yl-2-cyanoacetamide
CID 114417353
methyl (2S)-4-methyl-2-[4-(methylamino)butanoylamino]pentanoate
CID 113358137
(2S)-3-methyl-2-[4-(methylamino)butanoylamino]pentanoic acid
CID 61174333
2-[4-(methylamino)butanoylamino]butanoic acid
CID 61161586
N-[1-(4-chlorophenyl)ethyl]-4-(methylamino)butanamide;hydrochloride
CID 119685501
N-[1-(4-bromophenyl)ethyl]-4-(methylamino)butanamide;hydrochloride
CID 119753158

Frequently Asked Questions

What is the IUPAC name of N-but-3-yn-2-yl-4-(methylamino)butanamide?
The IUPAC name of N-but-3-yn-2-yl-4-(methylamino)butanamide (CID 114417259) is N-but-3-yn-2-yl-4-(methylamino)butanamide.
What is the SMILES notation for N-but-3-yn-2-yl-4-(methylamino)butanamide?
The canonical SMILES for N-but-3-yn-2-yl-4-(methylamino)butanamide is C#CC(C)NC(=O)CCCNC.
What is the InChIKey of N-but-3-yn-2-yl-4-(methylamino)butanamide?
The InChIKey is DTYALLUZKSGVCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2O/c1-4-8(2)11-9(12)6-5-7-10-3/h1,8,10H,5-7H2,2-3H3,(H,11,12).
What are the key properties of N-but-3-yn-2-yl-4-(methylamino)butanamide?
N-but-3-yn-2-yl-4-(methylamino)butanamide has a molecular weight of 168.24 g/mol, XLogP of 0.12, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-but-3-yn-2-yl-4-(methylamino)butanamide is sourced from PubChem (CID 114417259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).