2-ethylhexyl-(1-hydroxy-1-phenylpropan-2-yl)azanium chloride

C17H30ClNO — CID 29310

IUPAC2-ethylhexyl-(1-hydroxy-1-phenylpropan-2-yl)azanium chloride
SMILESCCCCC(CC)C[NH2+]C(C)C(O)c1ccccc1.[Cl-]
InChIInChI=1S/C17H29NO.ClH/c1-4-6-10-15(5-2)13-18-14(3)17(19)16-11-8-7-9-12-16;/h7-9,11-12,14-15,17-19H,4-6,10,13H2,1-3H3;1H
InChIKeyNMHWVOJCIUUZSS-UHFFFAOYSA-N
MW299.89 g/mol
LogP-0.11
Rot. Bonds9

About 2-ethylhexyl-(1-hydroxy-1-phenylpropan-2-yl)azanium chloride

2-ethylhexyl-(1-hydroxy-1-phenylpropan-2-yl)azanium chloride (PubChem CID 29310) has the molecular formula C17H30ClNO and a molecular weight of 299.89 g/mol. Its IUPAC name is 2-ethylhexyl-(1-hydroxy-1-phenylpropan-2-yl)azanium chloride.

Molecular Properties

Compound Name2-ethylhexyl-(1-hydroxy-1-phenylpropan-2-yl)azanium chloride
PubChem CID29310
Molecular FormulaC17H30ClNO
Molecular Weight299.89 g/mol
Exact Mass299.20
IUPAC Name2-ethylhexyl-(1-hydroxy-1-phenylpropan-2-yl)azanium chloride
SMILESCCCCC(CC)C[NH2+]C(C)C(O)c1ccccc1.[Cl-]
InChIInChI=1S/C17H29NO.ClH/c1-4-6-10-15(5-2)13-18-14(3)17(19)16-11-8-7-9-12-16;/h7-9,11-12,14-15,17-19H,4-6,10,13H2,1-3H3;1H
InChIKeyNMHWVOJCIUUZSS-UHFFFAOYSA-N
XLogP-0.11
TPSA36.84 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.89
LogP ≤ 5-0.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-ethylhexyl-(1-hydroxy-1-phenylpropan-2-yl)azanium chloride?
The IUPAC name of 2-ethylhexyl-(1-hydroxy-1-phenylpropan-2-yl)azanium chloride (CID 29310) is 2-ethylhexyl-(1-hydroxy-1-phenylpropan-2-yl)azanium chloride.
What is the SMILES notation for 2-ethylhexyl-(1-hydroxy-1-phenylpropan-2-yl)azanium chloride?
The canonical SMILES for 2-ethylhexyl-(1-hydroxy-1-phenylpropan-2-yl)azanium chloride is CCCCC(CC)C[NH2+]C(C)C(O)c1ccccc1.[Cl-].
What is the InChIKey of 2-ethylhexyl-(1-hydroxy-1-phenylpropan-2-yl)azanium chloride?
The InChIKey is NMHWVOJCIUUZSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29NO.ClH/c1-4-6-10-15(5-2)13-18-14(3)17(19)16-11-8-7-9-12-16;/h7-9,11-12,14-15,17-19H,4-6,10,13H2,1-3H3;1H.
What are the key properties of 2-ethylhexyl-(1-hydroxy-1-phenylpropan-2-yl)azanium chloride?
2-ethylhexyl-(1-hydroxy-1-phenylpropan-2-yl)azanium chloride has a molecular weight of 299.89 g/mol, XLogP of -0.11, 9 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylhexyl-(1-hydroxy-1-phenylpropan-2-yl)azanium chloride is sourced from PubChem (CID 29310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).