but-2-yn-1-amine

C4H7N — CID 12599998

IUPACbut-2-yn-1-amine
SMILESCC#CCN
InChIInChI=1S/C4H7N/c1-2-3-4-5/h4-5H2,1H3
InChIKeyYLBIBZCIFHPPKA-UHFFFAOYSA-N
MW69.11 g/mol
LogP-0.03
Rot. Bonds

About but-2-yn-1-amine

but-2-yn-1-amine (PubChem CID 12599998) has the molecular formula C4H7N and a molecular weight of 69.11 g/mol. Its IUPAC name is but-2-yn-1-amine.

Molecular Properties

Compound Namebut-2-yn-1-amine
PubChem CID12599998
Molecular FormulaC4H7N
Molecular Weight69.11 g/mol
Exact Mass69.06
IUPAC Namebut-2-yn-1-amine
SMILESCC#CCN
InChIInChI=1S/C4H7N/c1-2-3-4-5/h4-5H2,1H3
InChIKeyYLBIBZCIFHPPKA-UHFFFAOYSA-N
XLogP-0.03
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms5
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50069.11
LogP ≤ 5-0.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze but-2-yn-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,4-Hexadiyne-1,6-diamine
CID 10057458
Pent-3-yn-1-amine
CID 13756235
Pent-2-yn-1-amine
CID 11205717
But-2-yn-1-amine hydrochloride
CID 12599999
1,4-Diamino-2-butyne
CID 124159
Pent-2-yn-1-amine hydrochloride
CID 87611592
Hex-3-YN-1-amine
CID 21391884
Penta-2,4-diyn-1-amine
CID 55289600
Penta-2,4-diyn-1-amine hydrochloride
CID 145866939
Hept-2-yn-1-amine
CID 10850568
4-Fluorobut-2-yn-1-amine
CID 84715964
N-fluorobut-2-yn-1-amine
CID 174063964

Frequently Asked Questions

What is the IUPAC name of but-2-yn-1-amine?
The IUPAC name of but-2-yn-1-amine (CID 12599998) is but-2-yn-1-amine.
What is the SMILES notation for but-2-yn-1-amine?
The canonical SMILES for but-2-yn-1-amine is CC#CCN.
What is the InChIKey of but-2-yn-1-amine?
The InChIKey is YLBIBZCIFHPPKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H7N/c1-2-3-4-5/h4-5H2,1H3.
What are the key properties of but-2-yn-1-amine?
but-2-yn-1-amine has a molecular weight of 69.11 g/mol, XLogP of -0.03, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for but-2-yn-1-amine is sourced from PubChem (CID 12599998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).