5-[(3S)-3-amino-3-(hydroxymethyl)hexyl]-2-(6-methylheptoxy)phenol

C21H37NO3 — CID 67606781

IUPAC5-[(3S)-3-amino-3-(hydroxymethyl)hexyl]-2-(6-methylheptoxy)phenol
SMILESCCC[C@@](N)(CO)CCc1ccc(OCCCCCC(C)C)c(O)c1
InChIInChI=1S/C21H37NO3/c1-4-12-21(22,16-23)13-11-18-9-10-20(19(24)15-18)25-14-7-5-6-8-17(2)3/h9-10,15,17,23-24H,4-8,11-14,16,22H2,1-3H3/t21-/m0/s1
InChIKeyBRZDDFJKDCYOEP-NRFANRHFSA-N
MW351.53 g/mol
LogP4.41
Rot. Bonds13

About 5-[(3S)-3-amino-3-(hydroxymethyl)hexyl]-2-(6-methylheptoxy)phenol

5-[(3S)-3-amino-3-(hydroxymethyl)hexyl]-2-(6-methylheptoxy)phenol (PubChem CID 67606781) has the molecular formula C21H37NO3 and a molecular weight of 351.53 g/mol. Its IUPAC name is 5-[(3S)-3-amino-3-(hydroxymethyl)hexyl]-2-(6-methylheptoxy)phenol.

Molecular Properties

Compound Name5-[(3S)-3-amino-3-(hydroxymethyl)hexyl]-2-(6-methylheptoxy)phenol
PubChem CID67606781
Molecular FormulaC21H37NO3
Molecular Weight351.53 g/mol
Exact Mass351.28
IUPAC Name5-[(3S)-3-amino-3-(hydroxymethyl)hexyl]-2-(6-methylheptoxy)phenol
SMILESCCC[C@@](N)(CO)CCc1ccc(OCCCCCC(C)C)c(O)c1
InChIInChI=1S/C21H37NO3/c1-4-12-21(22,16-23)13-11-18-9-10-20(19(24)15-18)25-14-7-5-6-8-17(2)3/h9-10,15,17,23-24H,4-8,11-14,16,22H2,1-3H3/t21-/m0/s1
InChIKeyBRZDDFJKDCYOEP-NRFANRHFSA-N
XLogP4.41
TPSA75.71 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.53
LogP ≤ 54.41
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-(7-methyloctoxy)phenol
CID 67606655
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-(6-methylheptoxy)phenol?
The IUPAC name of 5-[(3S)-3-amino-3-(hydroxymethyl)hexyl]-2-(6-methylheptoxy)phenol (CID 67606781) is 5-[(3S)-3-amino-3-(hydroxymethyl)hexyl]-2-(6-methylheptoxy)phenol.
What is the SMILES notation for 5-[(3S)-3-amino-3-(hydroxymethyl)hexyl]-2-(6-methylheptoxy)phenol?
The canonical SMILES for 5-[(3S)-3-amino-3-(hydroxymethyl)hexyl]-2-(6-methylheptoxy)phenol is CCC[C@@](N)(CO)CCc1ccc(OCCCCCC(C)C)c(O)c1.
What is the InChIKey of 5-[(3S)-3-amino-3-(hydroxymethyl)hexyl]-2-(6-methylheptoxy)phenol?
The InChIKey is BRZDDFJKDCYOEP-NRFANRHFSA-N. The full InChI is InChI=1S/C21H37NO3/c1-4-12-21(22,16-23)13-11-18-9-10-20(19(24)15-18)25-14-7-5-6-8-17(2)3/h9-10,15,17,23-24H,4-8,11-14,16,22H2,1-3H3/t21-/m0/s1.
What are the key properties of 5-[(3S)-3-amino-3-(hydroxymethyl)hexyl]-2-(6-methylheptoxy)phenol?
5-[(3S)-3-amino-3-(hydroxymethyl)hexyl]-2-(6-methylheptoxy)phenol has a molecular weight of 351.53 g/mol, XLogP of 4.41, 13 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-(6-methylheptoxy)phenol is sourced from PubChem (CID 67606781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).