2-octadecan-4-yloxetan-2-amine;hydrochloride

C21H44ClNO — CID 173398380

IUPAC2-octadecan-4-yloxetan-2-amine;hydrochloride
SMILESCCCCCCCCCCCCCCC(CCC)C1(N)CCO1.Cl
InChIInChI=1S/C21H43NO.ClH/c1-3-5-6-7-8-9-10-11-12-13-14-15-17-20(16-4-2)21(22)18-19-23-21;/h20H,3-19,22H2,1-2H3;1H
InChIKeyQJMMUJXWSHBFOG-UHFFFAOYSA-N
MW362.04 g/mol
LogP6.99
Rot. Bonds16

About 2-octadecan-4-yloxetan-2-amine;hydrochloride

2-octadecan-4-yloxetan-2-amine;hydrochloride (PubChem CID 173398380) has the molecular formula C21H44ClNO and a molecular weight of 362.04 g/mol. Its IUPAC name is 2-octadecan-4-yloxetan-2-amine;hydrochloride.

Molecular Properties

Compound Name2-octadecan-4-yloxetan-2-amine;hydrochloride
PubChem CID173398380
Molecular FormulaC21H44ClNO
Molecular Weight362.04 g/mol
Exact Mass361.31
IUPAC Name2-octadecan-4-yloxetan-2-amine;hydrochloride
SMILESCCCCCCCCCCCCCCC(CCC)C1(N)CCO1.Cl
InChIInChI=1S/C21H43NO.ClH/c1-3-5-6-7-8-9-10-11-12-13-14-15-17-20(16-4-2)21(22)18-19-23-21;/h20H,3-19,22H2,1-2H3;1H
InChIKeyQJMMUJXWSHBFOG-UHFFFAOYSA-N
XLogP6.99
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.04
LogP ≤ 56.99
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

4-(2-aminooxetan-2-yl)icosane-3,3-diol
CID 69342554
1-propyl-1-undecan-4-ylcyclopropane
CID 123635961
2-(2-amino-3-heptyltridecan-2-yl)oxetan-2-amine
CID 66992914
(11Z,14Z)-4-(2-aminooxetan-2-yl)icosa-11,14-diene-3,3-diol
CID 70019034
1-fluoro-1-tridecan-7-ylcyclopropane
CID 166909340
2-(2-pentadecyloctadecyl)oxetan-2-ol
CID 69327091
2-chloro-2,3-dimethyl-3-tridecan-4-yloxirane
CID 141375232
nonan-4-amine;hydrochloride
CID 86176929
heptadecan-4-amine;hydrochloride
CID 173248342
decan-4-amine;hydrochloride
CID 87728109
4-heptyloxan-4-amine
CID 63220508
henicosane-8,14-diamine;dihydrochloride
CID 170909168

Frequently Asked Questions

What is the IUPAC name of 2-octadecan-4-yloxetan-2-amine;hydrochloride?
The IUPAC name of 2-octadecan-4-yloxetan-2-amine;hydrochloride (CID 173398380) is 2-octadecan-4-yloxetan-2-amine;hydrochloride.
What is the SMILES notation for 2-octadecan-4-yloxetan-2-amine;hydrochloride?
The canonical SMILES for 2-octadecan-4-yloxetan-2-amine;hydrochloride is CCCCCCCCCCCCCCC(CCC)C1(N)CCO1.Cl.
What is the InChIKey of 2-octadecan-4-yloxetan-2-amine;hydrochloride?
The InChIKey is QJMMUJXWSHBFOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H43NO.ClH/c1-3-5-6-7-8-9-10-11-12-13-14-15-17-20(16-4-2)21(22)18-19-23-21;/h20H,3-19,22H2,1-2H3;1H.
What are the key properties of 2-octadecan-4-yloxetan-2-amine;hydrochloride?
2-octadecan-4-yloxetan-2-amine;hydrochloride has a molecular weight of 362.04 g/mol, XLogP of 6.99, 16 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-octadecan-4-yloxetan-2-amine;hydrochloride is sourced from PubChem (CID 173398380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).