5-[(3S)-3-amino-3-(hydroxymethyl)hexyl]-2-(7-methyloctoxy)phenol

C22H39NO3 — CID 67606655

IUPAC5-[(3S)-3-amino-3-(hydroxymethyl)hexyl]-2-(7-methyloctoxy)phenol
SMILESCCC[C@@](N)(CO)CCc1ccc(OCCCCCCC(C)C)c(O)c1
InChIInChI=1S/C22H39NO3/c1-4-13-22(23,17-24)14-12-19-10-11-21(20(25)16-19)26-15-8-6-5-7-9-18(2)3/h10-11,16,18,24-25H,4-9,12-15,17,23H2,1-3H3/t22-/m0/s1
InChIKeyHDWXEYXJVJYJKQ-QFIPXVFZSA-N
MW365.56 g/mol
LogP4.80
Rot. Bonds14

About 5-[(3S)-3-amino-3-(hydroxymethyl)hexyl]-2-(7-methyloctoxy)phenol

5-[(3S)-3-amino-3-(hydroxymethyl)hexyl]-2-(7-methyloctoxy)phenol (PubChem CID 67606655) has the molecular formula C22H39NO3 and a molecular weight of 365.56 g/mol. Its IUPAC name is 5-[(3S)-3-amino-3-(hydroxymethyl)hexyl]-2-(7-methyloctoxy)phenol.

Molecular Properties

Compound Name5-[(3S)-3-amino-3-(hydroxymethyl)hexyl]-2-(7-methyloctoxy)phenol
PubChem CID67606655
Molecular FormulaC22H39NO3
Molecular Weight365.56 g/mol
Exact Mass365.29
IUPAC Name5-[(3S)-3-amino-3-(hydroxymethyl)hexyl]-2-(7-methyloctoxy)phenol
SMILESCCC[C@@](N)(CO)CCc1ccc(OCCCCCCC(C)C)c(O)c1
InChIInChI=1S/C22H39NO3/c1-4-13-22(23,17-24)14-12-19-10-11-21(20(25)16-19)26-15-8-6-5-7-9-18(2)3/h10-11,16,18,24-25H,4-9,12-15,17,23H2,1-3H3/t22-/m0/s1
InChIKeyHDWXEYXJVJYJKQ-QFIPXVFZSA-N
XLogP4.80
TPSA75.71 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.56
LogP ≤ 54.80
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

5-[(3S)-3-amino-3-(hydroxymethyl)hexyl]-2-(6-methylheptoxy)phenol
CID 67606781
5-[3-amino-3-(cyclopropylmethyl)-4-hydroxybutyl]-2-(7-methyloctoxy)phenol
CID 67606667
(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
(2S)-2-amino-2-(cyclopropylmethyl)-4-[3-methoxy-4-(7-methyloctoxy)phenyl]butan-1-ol
CID 67606205
2-amino-2-[2-[4-(5,9-dimethyldecoxy)-3-methoxyphenyl]ethyl]-4-methylpentan-1-ol
CID 67606707
2-amino-2-(cyclopropylmethyl)-4-[3-methoxy-4-(5-methylhexoxy)phenyl]butan-1-ol
CID 67608435
2-amino-2-(cyclobutylmethyl)-4-[3-methoxy-4-(8-methylnonoxy)phenyl]butan-1-ol
CID 67608990
(2S)-2-amino-2-[2-[3-methoxy-4-(9-methyldecoxy)phenyl]ethyl]-3-methylbutan-1-ol
CID 67606839
2-amino-2-(cyclobutylmethyl)-4-[3-methoxy-4-(5-methylhexoxy)phenyl]butan-1-ol
CID 67606375
2-amino-2-ethyl-4-(4-heptoxy-3-methylphenyl)butan-1-ol
CID 71070887
2-amino-2-[2-[4-(3,7-dimethyloctoxy)-3-methoxyphenyl]ethyl]-4-methylpentan-1-ol
CID 67608062

Frequently Asked Questions

What is the IUPAC name of 5-[(3S)-3-amino-3-(hydroxymethyl)hexyl]-2-(7-methyloctoxy)phenol?
The IUPAC name of 5-[(3S)-3-amino-3-(hydroxymethyl)hexyl]-2-(7-methyloctoxy)phenol (CID 67606655) is 5-[(3S)-3-amino-3-(hydroxymethyl)hexyl]-2-(7-methyloctoxy)phenol.
What is the SMILES notation for 5-[(3S)-3-amino-3-(hydroxymethyl)hexyl]-2-(7-methyloctoxy)phenol?
The canonical SMILES for 5-[(3S)-3-amino-3-(hydroxymethyl)hexyl]-2-(7-methyloctoxy)phenol is CCC[C@@](N)(CO)CCc1ccc(OCCCCCCC(C)C)c(O)c1.
What is the InChIKey of 5-[(3S)-3-amino-3-(hydroxymethyl)hexyl]-2-(7-methyloctoxy)phenol?
The InChIKey is HDWXEYXJVJYJKQ-QFIPXVFZSA-N. The full InChI is InChI=1S/C22H39NO3/c1-4-13-22(23,17-24)14-12-19-10-11-21(20(25)16-19)26-15-8-6-5-7-9-18(2)3/h10-11,16,18,24-25H,4-9,12-15,17,23H2,1-3H3/t22-/m0/s1.
What are the key properties of 5-[(3S)-3-amino-3-(hydroxymethyl)hexyl]-2-(7-methyloctoxy)phenol?
5-[(3S)-3-amino-3-(hydroxymethyl)hexyl]-2-(7-methyloctoxy)phenol has a molecular weight of 365.56 g/mol, XLogP of 4.80, 14 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3S)-3-amino-3-(hydroxymethyl)hexyl]-2-(7-methyloctoxy)phenol is sourced from PubChem (CID 67606655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).