4-aminobutan-2-ol;octan-1-amine

C12H30N2O — CID 21412295

IUPAC4-aminobutan-2-ol;octan-1-amine
SMILESCC(O)CCN.CCCCCCCCN
InChIInChI=1S/C8H19N.C4H11NO/c1-2-3-4-5-6-7-8-9;1-4(6)2-3-5/h2-9H2,1H3;4,6H,2-3,5H2,1H3
InChIKeyVMRFGFQWKGALKW-UHFFFAOYSA-N
MW218.38 g/mol
LogP2.02
Rot. Bonds8

About 4-aminobutan-2-ol;octan-1-amine

4-aminobutan-2-ol;octan-1-amine (PubChem CID 21412295) has the molecular formula C12H30N2O and a molecular weight of 218.38 g/mol. Its IUPAC name is 4-aminobutan-2-ol;octan-1-amine.

Molecular Properties

Compound Name4-aminobutan-2-ol;octan-1-amine
PubChem CID21412295
Molecular FormulaC12H30N2O
Molecular Weight218.38 g/mol
Exact Mass218.24
IUPAC Name4-aminobutan-2-ol;octan-1-amine
SMILESCC(O)CCN.CCCCCCCCN
InChIInChI=1S/C8H19N.C4H11NO/c1-2-3-4-5-6-7-8-9;1-4(6)2-3-5/h2-9H2,1H3;4,6H,2-3,5H2,1H3
InChIKeyVMRFGFQWKGALKW-UHFFFAOYSA-N
XLogP2.02
TPSA72.27 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.38
LogP ≤ 52.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

dodecan-1-amine;bis(propan-2-ol)
CID 19742183
dodecan-1-amine;hydroxylamine
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1-aminooctacosan-11-ol
CID 172994921
(2S)-octadecan-2-ol
CID 25022019
heptan-2-ol;hydroxylamine
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docosan-2-ol
CID 14151025
hexadecan-1-amine;2-methylpropane;hydrochloride
CID 173319853
octan-2-ol
CID 20083
heptane;heptan-2-ol
CID 157400640
henicosan-2-ol
CID 14151023
butane-1,4-diamine;hexan-1-amine
CID 162097736
tridecan-1-amine;undecan-1-amine
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Frequently Asked Questions

What is the IUPAC name of 4-aminobutan-2-ol;octan-1-amine?
The IUPAC name of 4-aminobutan-2-ol;octan-1-amine (CID 21412295) is 4-aminobutan-2-ol;octan-1-amine.
What is the SMILES notation for 4-aminobutan-2-ol;octan-1-amine?
The canonical SMILES for 4-aminobutan-2-ol;octan-1-amine is CC(O)CCN.CCCCCCCCN.
What is the InChIKey of 4-aminobutan-2-ol;octan-1-amine?
The InChIKey is VMRFGFQWKGALKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H19N.C4H11NO/c1-2-3-4-5-6-7-8-9;1-4(6)2-3-5/h2-9H2,1H3;4,6H,2-3,5H2,1H3.
What are the key properties of 4-aminobutan-2-ol;octan-1-amine?
4-aminobutan-2-ol;octan-1-amine has a molecular weight of 218.38 g/mol, XLogP of 2.02, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-aminobutan-2-ol;octan-1-amine is sourced from PubChem (CID 21412295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).