octadecanoic acid;2-phenylpropan-2-amine;hydrochloride

C27H50ClNO2 — CID 175449619

IUPACoctadecanoic acid;2-phenylpropan-2-amine;hydrochloride
SMILESCC(C)(N)c1ccccc1.CCCCCCCCCCCCCCCCCC(=O)O.Cl
InChIInChI=1S/C18H36O2.C9H13N.ClH/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;1-9(2,10)8-6-4-3-5-7-8;/h2-17H2,1H3,(H,19,20);3-7H,10H2,1-2H3;1H
InChIKeyCEZUOHQBUMHVPM-UHFFFAOYSA-N
MW456.16 g/mol
LogP8.63
Rot. Bonds17

About octadecanoic acid;2-phenylpropan-2-amine;hydrochloride

octadecanoic acid;2-phenylpropan-2-amine;hydrochloride (PubChem CID 175449619) has the molecular formula C27H50ClNO2 and a molecular weight of 456.16 g/mol. Its IUPAC name is octadecanoic acid;2-phenylpropan-2-amine;hydrochloride.

Molecular Properties

Compound Nameoctadecanoic acid;2-phenylpropan-2-amine;hydrochloride
PubChem CID175449619
Molecular FormulaC27H50ClNO2
Molecular Weight456.16 g/mol
Exact Mass455.35
IUPAC Nameoctadecanoic acid;2-phenylpropan-2-amine;hydrochloride
SMILESCC(C)(N)c1ccccc1.CCCCCCCCCCCCCCCCCC(=O)O.Cl
InChIInChI=1S/C18H36O2.C9H13N.ClH/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;1-9(2,10)8-6-4-3-5-7-8;/h2-17H2,1H3,(H,19,20);3-7H,10H2,1-2H3;1H
InChIKeyCEZUOHQBUMHVPM-UHFFFAOYSA-N
XLogP8.63
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.16
LogP ≤ 58.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of octadecanoic acid;2-phenylpropan-2-amine;hydrochloride?
The IUPAC name of octadecanoic acid;2-phenylpropan-2-amine;hydrochloride (CID 175449619) is octadecanoic acid;2-phenylpropan-2-amine;hydrochloride.
What is the SMILES notation for octadecanoic acid;2-phenylpropan-2-amine;hydrochloride?
The canonical SMILES for octadecanoic acid;2-phenylpropan-2-amine;hydrochloride is CC(C)(N)c1ccccc1.CCCCCCCCCCCCCCCCCC(=O)O.Cl.
What is the InChIKey of octadecanoic acid;2-phenylpropan-2-amine;hydrochloride?
The InChIKey is CEZUOHQBUMHVPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H36O2.C9H13N.ClH/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;1-9(2,10)8-6-4-3-5-7-8;/h2-17H2,1H3,(H,19,20);3-7H,10H2,1-2H3;1H.
What are the key properties of octadecanoic acid;2-phenylpropan-2-amine;hydrochloride?
octadecanoic acid;2-phenylpropan-2-amine;hydrochloride has a molecular weight of 456.16 g/mol, XLogP of 8.63, 17 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for octadecanoic acid;2-phenylpropan-2-amine;hydrochloride is sourced from PubChem (CID 175449619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).