2,3-diimino-N-prop-2-ynylbutan-1-amine

C7H11N3 — CID 155366106

IUPAC2,3-diimino-N-prop-2-ynylbutan-1-amine
SMILES[H]/N=C(C)/C(CNCC#C)=N/[H]
InChIInChI=1S/C7H11N3/c1-3-4-10-5-7(9)6(2)8/h1,8-10H,4-5H2,2H3/b8-6+,9-7+
InChIKeySHEAUAVLTSHXGE-CDJQDVQCSA-N
MW137.19 g/mol
LogP0.27
Rot. Bonds4

About 2,3-diimino-N-prop-2-ynylbutan-1-amine

2,3-diimino-N-prop-2-ynylbutan-1-amine (PubChem CID 155366106) has the molecular formula C7H11N3 and a molecular weight of 137.19 g/mol. Its IUPAC name is 2,3-diimino-N-prop-2-ynylbutan-1-amine.

Molecular Properties

Compound Name2,3-diimino-N-prop-2-ynylbutan-1-amine
PubChem CID155366106
Molecular FormulaC7H11N3
Molecular Weight137.19 g/mol
Exact Mass137.10
IUPAC Name2,3-diimino-N-prop-2-ynylbutan-1-amine
SMILES[H]/N=C(C)/C(CNCC#C)=N/[H]
InChIInChI=1S/C7H11N3/c1-3-4-10-5-7(9)6(2)8/h1,8-10H,4-5H2,2H3/b8-6+,9-7+
InChIKeySHEAUAVLTSHXGE-CDJQDVQCSA-N
XLogP0.27
TPSA59.73 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500137.19
LogP ≤ 50.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,3-diimino-N-prop-2-ynylbutan-1-amine?
The IUPAC name of 2,3-diimino-N-prop-2-ynylbutan-1-amine (CID 155366106) is 2,3-diimino-N-prop-2-ynylbutan-1-amine.
What is the SMILES notation for 2,3-diimino-N-prop-2-ynylbutan-1-amine?
The canonical SMILES for 2,3-diimino-N-prop-2-ynylbutan-1-amine is [H]/N=C(C)/C(CNCC#C)=N/[H].
What is the InChIKey of 2,3-diimino-N-prop-2-ynylbutan-1-amine?
The InChIKey is SHEAUAVLTSHXGE-CDJQDVQCSA-N. The full InChI is InChI=1S/C7H11N3/c1-3-4-10-5-7(9)6(2)8/h1,8-10H,4-5H2,2H3/b8-6+,9-7+.
What are the key properties of 2,3-diimino-N-prop-2-ynylbutan-1-amine?
2,3-diimino-N-prop-2-ynylbutan-1-amine has a molecular weight of 137.19 g/mol, XLogP of 0.27, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-diimino-N-prop-2-ynylbutan-1-amine is sourced from PubChem (CID 155366106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).