(2S)-2-amino-2-[2-[4-(6-methylheptoxy)phenyl]ethyl]pentan-1-ol

C21H37NO2 — CID 53234284

IUPAC(2S)-2-amino-2-[2-[4-(6-methylheptoxy)phenyl]ethyl]pentan-1-ol
SMILESCCC[C@@](N)(CO)CCc1ccc(OCCCCCC(C)C)cc1
InChIInChI=1S/C21H37NO2/c1-4-14-21(22,17-23)15-13-19-9-11-20(12-10-19)24-16-7-5-6-8-18(2)3/h9-12,18,23H,4-8,13-17,22H2,1-3H3/t21-/m0/s1
InChIKeyMDUCYXCGWGNEMH-NRFANRHFSA-N
MW335.53 g/mol
LogP4.70
Rot. Bonds13

About (2S)-2-amino-2-[2-[4-(6-methylheptoxy)phenyl]ethyl]pentan-1-ol

(2S)-2-amino-2-[2-[4-(6-methylheptoxy)phenyl]ethyl]pentan-1-ol (PubChem CID 53234284) has the molecular formula C21H37NO2 and a molecular weight of 335.53 g/mol. Its IUPAC name is (2S)-2-amino-2-[2-[4-(6-methylheptoxy)phenyl]ethyl]pentan-1-ol.

Molecular Properties

Compound Name(2S)-2-amino-2-[2-[4-(6-methylheptoxy)phenyl]ethyl]pentan-1-ol
PubChem CID53234284
Molecular FormulaC21H37NO2
Molecular Weight335.53 g/mol
Exact Mass335.28
IUPAC Name(2S)-2-amino-2-[2-[4-(6-methylheptoxy)phenyl]ethyl]pentan-1-ol
SMILESCCC[C@@](N)(CO)CCc1ccc(OCCCCCC(C)C)cc1
InChIInChI=1S/C21H37NO2/c1-4-14-21(22,17-23)15-13-19-9-11-20(12-10-19)24-16-7-5-6-8-18(2)3/h9-12,18,23H,4-8,13-17,22H2,1-3H3/t21-/m0/s1
InChIKeyMDUCYXCGWGNEMH-NRFANRHFSA-N
XLogP4.70
TPSA55.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.53
LogP ≤ 54.70
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

2-amino-2-[2-[4-(6-methylheptoxy)phenyl]ethyl]pentan-1-ol
CID 67606292
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
5-[(3S)-3-amino-3-(hydroxymethyl)hexyl]-2-(7-methyloctoxy)phenol
CID 67606655
5-[(3S)-3-amino-3-(hydroxymethyl)hexyl]-2-(6-methylheptoxy)phenol
CID 67606781
2-amino-2-[2-(4-heptoxyphenyl)ethyl]-3-methylbutan-1-ol;hydrochloride
CID 22439347
(2S)-2-amino-2-methyl-4-(4-nonoxyphenyl)butan-1-ol
CID 132916636
(2R)-2-amino-4-(4-heptoxyphenyl)-2-methylbutan-1-ol;hydrochloride
CID 45261292
(2S)-2-amino-3-methyl-2-[2-[4-(3-methyloctoxy)phenyl]ethyl]butan-1-ol
CID 67609110
2-amino-5-(4-butylphenoxy)-2-ethylpentan-1-ol
CID 106810666
2-amino-2-[2-(6-pentoxynaphthalen-2-yl)ethyl]propane-1,3-diol
CID 58709703
[2-(acetyloxymethyl)-2-amino-4-(4-heptoxyphenyl)butyl] acetate
CID 10810592

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-2-[2-[4-(6-methylheptoxy)phenyl]ethyl]pentan-1-ol?
The IUPAC name of (2S)-2-amino-2-[2-[4-(6-methylheptoxy)phenyl]ethyl]pentan-1-ol (CID 53234284) is (2S)-2-amino-2-[2-[4-(6-methylheptoxy)phenyl]ethyl]pentan-1-ol.
What is the SMILES notation for (2S)-2-amino-2-[2-[4-(6-methylheptoxy)phenyl]ethyl]pentan-1-ol?
The canonical SMILES for (2S)-2-amino-2-[2-[4-(6-methylheptoxy)phenyl]ethyl]pentan-1-ol is CCC[C@@](N)(CO)CCc1ccc(OCCCCCC(C)C)cc1.
What is the InChIKey of (2S)-2-amino-2-[2-[4-(6-methylheptoxy)phenyl]ethyl]pentan-1-ol?
The InChIKey is MDUCYXCGWGNEMH-NRFANRHFSA-N. The full InChI is InChI=1S/C21H37NO2/c1-4-14-21(22,17-23)15-13-19-9-11-20(12-10-19)24-16-7-5-6-8-18(2)3/h9-12,18,23H,4-8,13-17,22H2,1-3H3/t21-/m0/s1.
What are the key properties of (2S)-2-amino-2-[2-[4-(6-methylheptoxy)phenyl]ethyl]pentan-1-ol?
(2S)-2-amino-2-[2-[4-(6-methylheptoxy)phenyl]ethyl]pentan-1-ol has a molecular weight of 335.53 g/mol, XLogP of 4.70, 13 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-2-[2-[4-(6-methylheptoxy)phenyl]ethyl]pentan-1-ol is sourced from PubChem (CID 53234284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).