3-but-1-ynoxybutan-1-amine

C8H15NO — CID 138695683

IUPAC3-but-1-ynoxybutan-1-amine
SMILESCCC#COC(C)CCN
InChIInChI=1S/C8H15NO/c1-3-4-7-10-8(2)5-6-9/h8H,3,5-6,9H2,1-2H3
InChIKeyHTRGHZWFOXUUDY-UHFFFAOYSA-N
MW141.21 g/mol
LogP1.11
Rot. Bonds3

About 3-but-1-ynoxybutan-1-amine

3-but-1-ynoxybutan-1-amine (PubChem CID 138695683) has the molecular formula C8H15NO and a molecular weight of 141.21 g/mol. Its IUPAC name is 3-but-1-ynoxybutan-1-amine.

Molecular Properties

Compound Name3-but-1-ynoxybutan-1-amine
PubChem CID138695683
Molecular FormulaC8H15NO
Molecular Weight141.21 g/mol
Exact Mass141.12
IUPAC Name3-but-1-ynoxybutan-1-amine
SMILESCCC#COC(C)CCN
InChIInChI=1S/C8H15NO/c1-3-4-7-10-8(2)5-6-9/h8H,3,5-6,9H2,1-2H3
InChIKeyHTRGHZWFOXUUDY-UHFFFAOYSA-N
XLogP1.11
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500141.21
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-Methoxybutan-1-amine
CID 22273215
(3R)-3-Methoxy-1-butanamine
CID 52092796
7-Methoxyhept-5-yn-1-amine
CID 163753460
4-Methoxypent-2-yn-1-amine
CID 12928053
(3S)-3-methoxybutan-1-amine
CID 52092794
3-Pent-3-ynoxypropan-1-amine
CID 104808630

Frequently Asked Questions

What is the IUPAC name of 3-but-1-ynoxybutan-1-amine?
The IUPAC name of 3-but-1-ynoxybutan-1-amine (CID 138695683) is 3-but-1-ynoxybutan-1-amine.
What is the SMILES notation for 3-but-1-ynoxybutan-1-amine?
The canonical SMILES for 3-but-1-ynoxybutan-1-amine is CCC#COC(C)CCN.
What is the InChIKey of 3-but-1-ynoxybutan-1-amine?
The InChIKey is HTRGHZWFOXUUDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO/c1-3-4-7-10-8(2)5-6-9/h8H,3,5-6,9H2,1-2H3.
What are the key properties of 3-but-1-ynoxybutan-1-amine?
3-but-1-ynoxybutan-1-amine has a molecular weight of 141.21 g/mol, XLogP of 1.11, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-but-1-ynoxybutan-1-amine is sourced from PubChem (CID 138695683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).