3-(pent-4-ynylamino)butan-1-ol

C9H17NO — CID 115977666

IUPAC3-(pent-4-ynylamino)butan-1-ol
SMILESC#CCCCNC(C)CCO
InChIInChI=1S/C9H17NO/c1-3-4-5-7-10-9(2)6-8-11/h1,9-11H,4-8H2,2H3
InChIKeyACNVTXICVUDRAF-UHFFFAOYSA-N
MW155.24 g/mol
LogP0.76
Rot. Bonds6

About 3-(pent-4-ynylamino)butan-1-ol

3-(pent-4-ynylamino)butan-1-ol (PubChem CID 115977666) has the molecular formula C9H17NO and a molecular weight of 155.24 g/mol. Its IUPAC name is 3-(pent-4-ynylamino)butan-1-ol.

Molecular Properties

Compound Name3-(pent-4-ynylamino)butan-1-ol
PubChem CID115977666
Molecular FormulaC9H17NO
Molecular Weight155.24 g/mol
Exact Mass155.13
IUPAC Name3-(pent-4-ynylamino)butan-1-ol
SMILESC#CCCCNC(C)CCO
InChIInChI=1S/C9H17NO/c1-3-4-5-7-10-9(2)6-8-11/h1,9-11H,4-8H2,2H3
InChIKeyACNVTXICVUDRAF-UHFFFAOYSA-N
XLogP0.76
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.24
LogP ≤ 50.76
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-pent-4-ynylpentan-2-amine
CID 115724855
N-pent-4-ynylheptan-2-amine
CID 115724834
3-(pent-4-ynylamino)butanenitrile
CID 103711258
3-(3-fluoropropylamino)butan-1-ol
CID 83177066
3-(octylamino)butan-1-ol
CID 83177243
N-(1-cyclopropylpropan-2-yl)pent-4-yn-1-amine
CID 115724863
3-(4,4,4-trifluorobutylamino)butan-1-ol
CID 83177888
3-(but-3-ynylamino)-4-methylpentan-1-ol
CID 104892114
N-ethyloct-7-yn-2-amine
CID 64503782
3-pent-4-ynylsulfanylbutan-1-ol
CID 115871072
ethyl 2-(pent-4-ynylamino)propanoate
CID 115664090
3-[2-(dimethylamino)ethylamino]butan-1-ol
CID 83176952

Frequently Asked Questions

What is the IUPAC name of 3-(pent-4-ynylamino)butan-1-ol?
The IUPAC name of 3-(pent-4-ynylamino)butan-1-ol (CID 115977666) is 3-(pent-4-ynylamino)butan-1-ol.
What is the SMILES notation for 3-(pent-4-ynylamino)butan-1-ol?
The canonical SMILES for 3-(pent-4-ynylamino)butan-1-ol is C#CCCCNC(C)CCO.
What is the InChIKey of 3-(pent-4-ynylamino)butan-1-ol?
The InChIKey is ACNVTXICVUDRAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO/c1-3-4-5-7-10-9(2)6-8-11/h1,9-11H,4-8H2,2H3.
What are the key properties of 3-(pent-4-ynylamino)butan-1-ol?
3-(pent-4-ynylamino)butan-1-ol has a molecular weight of 155.24 g/mol, XLogP of 0.76, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(pent-4-ynylamino)butan-1-ol is sourced from PubChem (CID 115977666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).