3-aminooctan-2-one;hydrochloride

C8H18ClNO — CID 13478908

IUPAC3-aminooctan-2-one;hydrochloride
SMILESCCCCCC(N)C(C)=O.Cl
InChIInChI=1S/C8H17NO.ClH/c1-3-4-5-6-8(9)7(2)10;/h8H,3-6,9H2,1-2H3;1H
InChIKeyRRLALLMDYPQZAH-UHFFFAOYSA-N
MW179.69 g/mol
LogP1.90
Rot. Bonds5

About 3-aminooctan-2-one;hydrochloride

3-aminooctan-2-one;hydrochloride (PubChem CID 13478908) has the molecular formula C8H18ClNO and a molecular weight of 179.69 g/mol. Its IUPAC name is 3-aminooctan-2-one;hydrochloride.

Molecular Properties

Compound Name3-aminooctan-2-one;hydrochloride
PubChem CID13478908
Molecular FormulaC8H18ClNO
Molecular Weight179.69 g/mol
Exact Mass179.11
IUPAC Name3-aminooctan-2-one;hydrochloride
SMILESCCCCCC(N)C(C)=O.Cl
InChIInChI=1S/C8H17NO.ClH/c1-3-4-5-6-8(9)7(2)10;/h8H,3-6,9H2,1-2H3;1H
InChIKeyRRLALLMDYPQZAH-UHFFFAOYSA-N
XLogP1.90
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.69
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3S,8S)-3,8-diaminodecane-2,9-dione
CID 155082610
2-aminotetracosanoic acid
CID 88730229
(2S)-2-aminopentacosanoic acid
CID 158815459
3,7-diaminoheptan-2-one;dihydrochloride
CID 12769839
(2S)-2-aminododecanoic acid
CID 10560640
2-aminododecanamide;hydrochloride
CID 14881390
2-aminohexadecanoic acid;azane
CID 175267671
(2S)-2-aminohexanoic acid;dihydrochloride
CID 142770522
sodium;(2S)-2-aminotridecanoic acid;hydride
CID 174527444
(4S)-4-amino-2-methylnonan-3-one
CID 89254495
(3S)-3-aminoundecane-2,9-dione
CID 148839673
2-aminoundecanoic acid;2-methylprop-2-enamide
CID 157268001

Frequently Asked Questions

What is the IUPAC name of 3-aminooctan-2-one;hydrochloride?
The IUPAC name of 3-aminooctan-2-one;hydrochloride (CID 13478908) is 3-aminooctan-2-one;hydrochloride.
What is the SMILES notation for 3-aminooctan-2-one;hydrochloride?
The canonical SMILES for 3-aminooctan-2-one;hydrochloride is CCCCCC(N)C(C)=O.Cl.
What is the InChIKey of 3-aminooctan-2-one;hydrochloride?
The InChIKey is RRLALLMDYPQZAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17NO.ClH/c1-3-4-5-6-8(9)7(2)10;/h8H,3-6,9H2,1-2H3;1H.
What are the key properties of 3-aminooctan-2-one;hydrochloride?
3-aminooctan-2-one;hydrochloride has a molecular weight of 179.69 g/mol, XLogP of 1.90, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-aminooctan-2-one;hydrochloride is sourced from PubChem (CID 13478908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).