5-[3-amino-3-(cyclopropylmethyl)-4-hydroxybutyl]-2-(7-methyloctoxy)phenol

C23H39NO3 — CID 67606667

IUPAC5-[3-amino-3-(cyclopropylmethyl)-4-hydroxybutyl]-2-(7-methyloctoxy)phenol
SMILESCC(C)CCCCCCOc1ccc(CCC(N)(CO)CC2CC2)cc1O
InChIInChI=1S/C23H39NO3/c1-18(2)7-5-3-4-6-14-27-22-11-10-19(15-21(22)26)12-13-23(24,17-25)16-20-8-9-20/h10-11,15,18,20,25-26H,3-9,12-14,16-17,24H2,1-2H3
InChIKeyJBVYNLOUXPMVGU-UHFFFAOYSA-N
MW377.57 g/mol
LogP4.80
Rot. Bonds14

About 5-[3-amino-3-(cyclopropylmethyl)-4-hydroxybutyl]-2-(7-methyloctoxy)phenol

5-[3-amino-3-(cyclopropylmethyl)-4-hydroxybutyl]-2-(7-methyloctoxy)phenol (PubChem CID 67606667) has the molecular formula C23H39NO3 and a molecular weight of 377.57 g/mol. Its IUPAC name is 5-[3-amino-3-(cyclopropylmethyl)-4-hydroxybutyl]-2-(7-methyloctoxy)phenol.

Molecular Properties

Compound Name5-[3-amino-3-(cyclopropylmethyl)-4-hydroxybutyl]-2-(7-methyloctoxy)phenol
PubChem CID67606667
Molecular FormulaC23H39NO3
Molecular Weight377.57 g/mol
Exact Mass377.29
IUPAC Name5-[3-amino-3-(cyclopropylmethyl)-4-hydroxybutyl]-2-(7-methyloctoxy)phenol
SMILESCC(C)CCCCCCOc1ccc(CCC(N)(CO)CC2CC2)cc1O
InChIInChI=1S/C23H39NO3/c1-18(2)7-5-3-4-6-14-27-22-11-10-19(15-21(22)26)12-13-23(24,17-25)16-20-8-9-20/h10-11,15,18,20,25-26H,3-9,12-14,16-17,24H2,1-2H3
InChIKeyJBVYNLOUXPMVGU-UHFFFAOYSA-N
XLogP4.80
TPSA75.71 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.57
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

(2S)-2-amino-2-(cyclopropylmethyl)-4-[3-methoxy-4-(7-methyloctoxy)phenyl]butan-1-ol
CID 67606205
2-amino-2-(cyclopropylmethyl)-4-[3-methoxy-4-(5-methylhexoxy)phenyl]butan-1-ol
CID 67608435
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-(cyclobutylmethyl)-4-[3-methoxy-4-(8-methylnonoxy)phenyl]butan-1-ol
CID 67608990
2-amino-2-(cyclobutylmethyl)-4-[3-methoxy-4-(5-methylhexoxy)phenyl]butan-1-ol
CID 67606375
(2S)-2-amino-2-(cyclopropylmethyl)-4-[4-(3,7-dimethyloctoxy)-3-methoxyphenyl]butan-1-ol
CID 67607377
2-amino-2-(cyclopropylmethyl)-4-[4-(2,6-dimethylheptoxy)-3-methoxyphenyl]butan-1-ol
CID 67606722
(2S)-2-amino-2-(cyclobutylmethyl)-4-[2-methoxy-4-(8-methylnonoxy)phenyl]butan-1-ol
CID 67606683
2-amino-2-(cyclobutylmethyl)-4-[2-methoxy-4-(5-methylhexoxy)phenyl]butan-1-ol
CID 67608514
2-amino-2-[2-[4-(5,9-dimethyldecoxy)-3-methoxyphenyl]ethyl]-4-methylpentan-1-ol
CID 67606707
(2S)-2-amino-2-[2-[3-methoxy-4-(9-methyldecoxy)phenyl]ethyl]-3-methylbutan-1-ol
CID 67606839

Frequently Asked Questions

What is the IUPAC name of 5-[3-amino-3-(cyclopropylmethyl)-4-hydroxybutyl]-2-(7-methyloctoxy)phenol?
The IUPAC name of 5-[3-amino-3-(cyclopropylmethyl)-4-hydroxybutyl]-2-(7-methyloctoxy)phenol (CID 67606667) is 5-[3-amino-3-(cyclopropylmethyl)-4-hydroxybutyl]-2-(7-methyloctoxy)phenol.
What is the SMILES notation for 5-[3-amino-3-(cyclopropylmethyl)-4-hydroxybutyl]-2-(7-methyloctoxy)phenol?
The canonical SMILES for 5-[3-amino-3-(cyclopropylmethyl)-4-hydroxybutyl]-2-(7-methyloctoxy)phenol is CC(C)CCCCCCOc1ccc(CCC(N)(CO)CC2CC2)cc1O.
What is the InChIKey of 5-[3-amino-3-(cyclopropylmethyl)-4-hydroxybutyl]-2-(7-methyloctoxy)phenol?
The InChIKey is JBVYNLOUXPMVGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H39NO3/c1-18(2)7-5-3-4-6-14-27-22-11-10-19(15-21(22)26)12-13-23(24,17-25)16-20-8-9-20/h10-11,15,18,20,25-26H,3-9,12-14,16-17,24H2,1-2H3.
What are the key properties of 5-[3-amino-3-(cyclopropylmethyl)-4-hydroxybutyl]-2-(7-methyloctoxy)phenol?
5-[3-amino-3-(cyclopropylmethyl)-4-hydroxybutyl]-2-(7-methyloctoxy)phenol has a molecular weight of 377.57 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-[3-amino-3-(cyclopropylmethyl)-4-hydroxybutyl]-2-(7-methyloctoxy)phenol is sourced from PubChem (CID 67606667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).