2-amino-2-[2-[4-(4-butoxy-2-methylphenyl)phenyl]ethyl]propane-1,3-diol;hydrochloride

C22H32ClNO3 — CID 46205130

IUPAC2-amino-2-[2-[4-(4-butoxy-2-methylphenyl)phenyl]ethyl]propane-1,3-diol;hydrochloride
SMILESCCCCOc1ccc(-c2ccc(CCC(N)(CO)CO)cc2)c(C)c1.Cl
InChIInChI=1S/C22H31NO3.ClH/c1-3-4-13-26-20-9-10-21(17(2)14-20)19-7-5-18(6-8-19)11-12-22(23,15-24)16-25;/h5-10,14,24-25H,3-4,11-13,15-16,23H2,1-2H3;1H
InChIKeyHVGGMVMSAQBWHN-UHFFFAOYSA-N
MW393.96 g/mol
LogP3.88
Rot. Bonds10

About 2-amino-2-[2-[4-(4-butoxy-2-methylphenyl)phenyl]ethyl]propane-1,3-diol;hydrochloride

2-amino-2-[2-[4-(4-butoxy-2-methylphenyl)phenyl]ethyl]propane-1,3-diol;hydrochloride (PubChem CID 46205130) has the molecular formula C22H32ClNO3 and a molecular weight of 393.96 g/mol. Its IUPAC name is 2-amino-2-[2-[4-(4-butoxy-2-methylphenyl)phenyl]ethyl]propane-1,3-diol;hydrochloride.

Molecular Properties

Compound Name2-amino-2-[2-[4-(4-butoxy-2-methylphenyl)phenyl]ethyl]propane-1,3-diol;hydrochloride
PubChem CID46205130
Molecular FormulaC22H32ClNO3
Molecular Weight393.96 g/mol
Exact Mass393.21
IUPAC Name2-amino-2-[2-[4-(4-butoxy-2-methylphenyl)phenyl]ethyl]propane-1,3-diol;hydrochloride
SMILESCCCCOc1ccc(-c2ccc(CCC(N)(CO)CO)cc2)c(C)c1.Cl
InChIInChI=1S/C22H31NO3.ClH/c1-3-4-13-26-20-9-10-21(17(2)14-20)19-7-5-18(6-8-19)11-12-22(23,15-24)16-25;/h5-10,14,24-25H,3-4,11-13,15-16,23H2,1-2H3;1H
InChIKeyHVGGMVMSAQBWHN-UHFFFAOYSA-N
XLogP3.88
TPSA75.71 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.96
LogP ≤ 53.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-amino-2-[2-(4-hexoxyphenyl)ethyl]propane-1,3-diol
CID 11483309
2-amino-2-[2-(4-tridecoxyphenyl)ethyl]propane-1,3-diol
CID 11223128
2-amino-2-[2-(6-pentoxynaphthalen-2-yl)ethyl]propane-1,3-diol
CID 58709703
[2-amino-4-[4-(4-butoxy-2-fluorophenyl)phenyl]-2-(hydroxymethyl)butyl] dihydrogen phosphate;hydrofluoride
CID 46885916
2-amino-2-[2-(4-heptylphenyl)ethyl]propane-1,3-diol;hydrochloride
CID 45261202
2-amino-5-(4-butylphenoxy)-2-ethylpentan-1-ol
CID 106810666
2-amino-2-[2-(4-decylphenyl)ethyl]propane-1,3-diol
CID 10595435
(2R)-2-amino-4-(4-heptoxyphenyl)-2-methylbutan-1-ol;hydrochloride
CID 45261292
2-amino-2-[2-(4-octylphenyl)ethyl]propane-1,3-diol;hydrate
CID 46203920
2-amino-2-[2-[4-[4-(4-methylphenyl)butyl]phenyl]ethyl]propane-1,3-diol
CID 143349364
(2S)-2-amino-2-methyl-4-(4-nonoxyphenyl)butan-1-ol
CID 132916636
[2-(acetyloxymethyl)-2-amino-4-(4-heptoxyphenyl)butyl] acetate
CID 10810592

Frequently Asked Questions

What is the IUPAC name of 2-amino-2-[2-[4-(4-butoxy-2-methylphenyl)phenyl]ethyl]propane-1,3-diol;hydrochloride?
The IUPAC name of 2-amino-2-[2-[4-(4-butoxy-2-methylphenyl)phenyl]ethyl]propane-1,3-diol;hydrochloride (CID 46205130) is 2-amino-2-[2-[4-(4-butoxy-2-methylphenyl)phenyl]ethyl]propane-1,3-diol;hydrochloride.
What is the SMILES notation for 2-amino-2-[2-[4-(4-butoxy-2-methylphenyl)phenyl]ethyl]propane-1,3-diol;hydrochloride?
The canonical SMILES for 2-amino-2-[2-[4-(4-butoxy-2-methylphenyl)phenyl]ethyl]propane-1,3-diol;hydrochloride is CCCCOc1ccc(-c2ccc(CCC(N)(CO)CO)cc2)c(C)c1.Cl.
What is the InChIKey of 2-amino-2-[2-[4-(4-butoxy-2-methylphenyl)phenyl]ethyl]propane-1,3-diol;hydrochloride?
The InChIKey is HVGGMVMSAQBWHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31NO3.ClH/c1-3-4-13-26-20-9-10-21(17(2)14-20)19-7-5-18(6-8-19)11-12-22(23,15-24)16-25;/h5-10,14,24-25H,3-4,11-13,15-16,23H2,1-2H3;1H.
What are the key properties of 2-amino-2-[2-[4-(4-butoxy-2-methylphenyl)phenyl]ethyl]propane-1,3-diol;hydrochloride?
2-amino-2-[2-[4-(4-butoxy-2-methylphenyl)phenyl]ethyl]propane-1,3-diol;hydrochloride has a molecular weight of 393.96 g/mol, XLogP of 3.88, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-[2-[4-(4-butoxy-2-methylphenyl)phenyl]ethyl]propane-1,3-diol;hydrochloride is sourced from PubChem (CID 46205130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).