N'-butan-2-ylethyne-1,2-diamine

C6H12N2 — CID 155346791

IUPACN'-butan-2-ylethyne-1,2-diamine
SMILESCCC(C)NC#CN
InChIInChI=1S/C6H12N2/c1-3-6(2)8-5-4-7/h6,8H,3,7H2,1-2H3
InChIKeyZKEQQDGHSLQNCC-UHFFFAOYSA-N
MW112.18 g/mol
LogP0.25
Rot. Bonds2

About N'-butan-2-ylethyne-1,2-diamine

N'-butan-2-ylethyne-1,2-diamine (PubChem CID 155346791) has the molecular formula C6H12N2 and a molecular weight of 112.18 g/mol. Its IUPAC name is N'-butan-2-ylethyne-1,2-diamine.

Molecular Properties

Compound NameN'-butan-2-ylethyne-1,2-diamine
PubChem CID155346791
Molecular FormulaC6H12N2
Molecular Weight112.18 g/mol
Exact Mass112.10
IUPAC NameN'-butan-2-ylethyne-1,2-diamine
SMILESCCC(C)NC#CN
InChIInChI=1S/C6H12N2/c1-3-6(2)8-5-4-7/h6,8H,3,7H2,1-2H3
InChIKeyZKEQQDGHSLQNCC-UHFFFAOYSA-N
XLogP0.25
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500112.18
LogP ≤ 50.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N'-butan-2-ylethyne-1,2-diamine?
The IUPAC name of N'-butan-2-ylethyne-1,2-diamine (CID 155346791) is N'-butan-2-ylethyne-1,2-diamine.
What is the SMILES notation for N'-butan-2-ylethyne-1,2-diamine?
The canonical SMILES for N'-butan-2-ylethyne-1,2-diamine is CCC(C)NC#CN.
What is the InChIKey of N'-butan-2-ylethyne-1,2-diamine?
The InChIKey is ZKEQQDGHSLQNCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12N2/c1-3-6(2)8-5-4-7/h6,8H,3,7H2,1-2H3.
What are the key properties of N'-butan-2-ylethyne-1,2-diamine?
N'-butan-2-ylethyne-1,2-diamine has a molecular weight of 112.18 g/mol, XLogP of 0.25, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-butan-2-ylethyne-1,2-diamine is sourced from PubChem (CID 155346791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).