2-amino-2-[2-(4-heptoxyphenyl)ethyl]-3-methylbutan-1-ol;hydrochloride

C20H36ClNO2 — CID 22439347

IUPAC2-amino-2-[2-(4-heptoxyphenyl)ethyl]-3-methylbutan-1-ol;hydrochloride
SMILESCCCCCCCOc1ccc(CCC(N)(CO)C(C)C)cc1.Cl
InChIInChI=1S/C20H35NO2.ClH/c1-4-5-6-7-8-15-23-19-11-9-18(10-12-19)13-14-20(21,16-22)17(2)3;/h9-12,17,22H,4-8,13-16,21H2,1-3H3;1H
InChIKeyMTODDJXWHXGEDH-UHFFFAOYSA-N
MW357.97 g/mol
LogP4.74
Rot. Bonds12

About 2-amino-2-[2-(4-heptoxyphenyl)ethyl]-3-methylbutan-1-ol;hydrochloride

2-amino-2-[2-(4-heptoxyphenyl)ethyl]-3-methylbutan-1-ol;hydrochloride (PubChem CID 22439347) has the molecular formula C20H36ClNO2 and a molecular weight of 357.97 g/mol. Its IUPAC name is 2-amino-2-[2-(4-heptoxyphenyl)ethyl]-3-methylbutan-1-ol;hydrochloride.

Molecular Properties

Compound Name2-amino-2-[2-(4-heptoxyphenyl)ethyl]-3-methylbutan-1-ol;hydrochloride
PubChem CID22439347
Molecular FormulaC20H36ClNO2
Molecular Weight357.97 g/mol
Exact Mass357.24
IUPAC Name2-amino-2-[2-(4-heptoxyphenyl)ethyl]-3-methylbutan-1-ol;hydrochloride
SMILESCCCCCCCOc1ccc(CCC(N)(CO)C(C)C)cc1.Cl
InChIInChI=1S/C20H35NO2.ClH/c1-4-5-6-7-8-15-23-19-11-9-18(10-12-19)13-14-20(21,16-22)17(2)3;/h9-12,17,22H,4-8,13-16,21H2,1-3H3;1H
InChIKeyMTODDJXWHXGEDH-UHFFFAOYSA-N
XLogP4.74
TPSA55.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.97
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-amino-3-methyl-2-[2-[4-(3-methyloctoxy)phenyl]ethyl]butan-1-ol
CID 67609110
(2R)-2-amino-4-(4-heptoxyphenyl)-2-methylbutan-1-ol;hydrochloride
CID 45261292
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
(2S)-2-amino-2-methyl-4-(4-nonoxyphenyl)butan-1-ol
CID 132916636
(2S)-2-amino-2-[2-[4-(6-methylheptoxy)phenyl]ethyl]pentan-1-ol
CID 53234284
2-amino-2-[2-[4-(6-methylheptoxy)phenyl]ethyl]pentan-1-ol
CID 67606292
2-(dimethylamino)-2-[2-(4-heptoxyphenyl)ethyl]propane-1,3-diol
CID 169450532
2-amino-5-(4-hexoxyphenyl)pentan-1-ol;hydrochloride
CID 22618781
(4R)-4-amino-6-(4-heptoxyphenyl)-4-methylhexanoic acid
CID 11772019
[2-(acetyloxymethyl)-2-amino-4-(4-heptoxyphenyl)butyl] acetate
CID 10810592
1-nonoxy-4-propylbenzene
CID 118632119

Frequently Asked Questions

What is the IUPAC name of 2-amino-2-[2-(4-heptoxyphenyl)ethyl]-3-methylbutan-1-ol;hydrochloride?
The IUPAC name of 2-amino-2-[2-(4-heptoxyphenyl)ethyl]-3-methylbutan-1-ol;hydrochloride (CID 22439347) is 2-amino-2-[2-(4-heptoxyphenyl)ethyl]-3-methylbutan-1-ol;hydrochloride.
What is the SMILES notation for 2-amino-2-[2-(4-heptoxyphenyl)ethyl]-3-methylbutan-1-ol;hydrochloride?
The canonical SMILES for 2-amino-2-[2-(4-heptoxyphenyl)ethyl]-3-methylbutan-1-ol;hydrochloride is CCCCCCCOc1ccc(CCC(N)(CO)C(C)C)cc1.Cl.
What is the InChIKey of 2-amino-2-[2-(4-heptoxyphenyl)ethyl]-3-methylbutan-1-ol;hydrochloride?
The InChIKey is MTODDJXWHXGEDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H35NO2.ClH/c1-4-5-6-7-8-15-23-19-11-9-18(10-12-19)13-14-20(21,16-22)17(2)3;/h9-12,17,22H,4-8,13-16,21H2,1-3H3;1H.
What are the key properties of 2-amino-2-[2-(4-heptoxyphenyl)ethyl]-3-methylbutan-1-ol;hydrochloride?
2-amino-2-[2-(4-heptoxyphenyl)ethyl]-3-methylbutan-1-ol;hydrochloride has a molecular weight of 357.97 g/mol, XLogP of 4.74, 12 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-[2-(4-heptoxyphenyl)ethyl]-3-methylbutan-1-ol;hydrochloride is sourced from PubChem (CID 22439347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).