2-[(1R)-1-amino-3-methylbutyl]-4-[(2-methylpropan-2-yl)oxy]phenol

C15H25NO2 — CID 171214035

IUPAC2-[(1R)-1-amino-3-methylbutyl]-4-[(2-methylpropan-2-yl)oxy]phenol
SMILESCC(C)C[C@@H](N)c1cc(OC(C)(C)C)ccc1O
InChIInChI=1S/C15H25NO2/c1-10(2)8-13(16)12-9-11(6-7-14(12)17)18-15(3,4)5/h6-7,9-10,13,17H,8,16H2,1-5H3/t13-/m1/s1
InChIKeyPBPDBHGLMJOXJT-CYBMUJFWSA-N
MW251.37 g/mol
LogP3.62
Rot. Bonds4

About 2-[(1R)-1-amino-3-methylbutyl]-4-[(2-methylpropan-2-yl)oxy]phenol

2-[(1R)-1-amino-3-methylbutyl]-4-[(2-methylpropan-2-yl)oxy]phenol (PubChem CID 171214035) has the molecular formula C15H25NO2 and a molecular weight of 251.37 g/mol. Its IUPAC name is 2-[(1R)-1-amino-3-methylbutyl]-4-[(2-methylpropan-2-yl)oxy]phenol.

Molecular Properties

Compound Name2-[(1R)-1-amino-3-methylbutyl]-4-[(2-methylpropan-2-yl)oxy]phenol
PubChem CID171214035
Molecular FormulaC15H25NO2
Molecular Weight251.37 g/mol
Exact Mass251.19
IUPAC Name2-[(1R)-1-amino-3-methylbutyl]-4-[(2-methylpropan-2-yl)oxy]phenol
SMILESCC(C)C[C@@H](N)c1cc(OC(C)(C)C)ccc1O
InChIInChI=1S/C15H25NO2/c1-10(2)8-13(16)12-9-11(6-7-14(12)17)18-15(3,4)5/h6-7,9-10,13,17H,8,16H2,1-5H3/t13-/m1/s1
InChIKeyPBPDBHGLMJOXJT-CYBMUJFWSA-N
XLogP3.62
TPSA55.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.37
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

2-[(1S)-1,2-diaminoethyl]-4-[(2-methylpropan-2-yl)oxy]phenol;hydrochloride
CID 171214015
2-[(1S)-1-aminobutyl]-4-[(2-methylpropan-2-yl)oxy]phenol;hydrochloride
CID 171233656
2-[(1R)-1-amino-4-methylpentyl]-4-(trifluoromethoxy)phenol
CID 171210157
2-(1-amino-3-methylbutyl)-4-(trifluoromethoxy)aniline
CID 83988086
2-[(S)-amino(cyclobutyl)methyl]-4-[(2-methylpropan-2-yl)oxy]phenol;hydrochloride
CID 171233674
2-[(1S)-1-amino-3,3-difluoropropyl]-4-methoxyphenol;hydrochloride
CID 171312960
2-[(1R)-1-amino-3-fluoropropyl]-4-(trifluoromethoxy)phenol;hydrochloride
CID 171210138
2-[(1R)-1-amino-4,4,4-trifluorobutyl]-4-(trifluoromethoxy)phenol
CID 171210135
2-[(1R)-1-amino-3-hydroxypropyl]-4-(trifluoromethoxy)phenol
CID 171210164
2-(1,2-diaminoethyl)-4-methoxyphenol
CID 55282717
2-[(1S)-1-amino-2-fluoroethyl]-4-methoxyphenol
CID 130739611
2-(1-aminopropyl)-4-methoxyphenol
CID 19748508

Frequently Asked Questions

What is the IUPAC name of 2-[(1R)-1-amino-3-methylbutyl]-4-[(2-methylpropan-2-yl)oxy]phenol?
The IUPAC name of 2-[(1R)-1-amino-3-methylbutyl]-4-[(2-methylpropan-2-yl)oxy]phenol (CID 171214035) is 2-[(1R)-1-amino-3-methylbutyl]-4-[(2-methylpropan-2-yl)oxy]phenol.
What is the SMILES notation for 2-[(1R)-1-amino-3-methylbutyl]-4-[(2-methylpropan-2-yl)oxy]phenol?
The canonical SMILES for 2-[(1R)-1-amino-3-methylbutyl]-4-[(2-methylpropan-2-yl)oxy]phenol is CC(C)C[C@@H](N)c1cc(OC(C)(C)C)ccc1O.
What is the InChIKey of 2-[(1R)-1-amino-3-methylbutyl]-4-[(2-methylpropan-2-yl)oxy]phenol?
The InChIKey is PBPDBHGLMJOXJT-CYBMUJFWSA-N. The full InChI is InChI=1S/C15H25NO2/c1-10(2)8-13(16)12-9-11(6-7-14(12)17)18-15(3,4)5/h6-7,9-10,13,17H,8,16H2,1-5H3/t13-/m1/s1.
What are the key properties of 2-[(1R)-1-amino-3-methylbutyl]-4-[(2-methylpropan-2-yl)oxy]phenol?
2-[(1R)-1-amino-3-methylbutyl]-4-[(2-methylpropan-2-yl)oxy]phenol has a molecular weight of 251.37 g/mol, XLogP of 3.62, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R)-1-amino-3-methylbutyl]-4-[(2-methylpropan-2-yl)oxy]phenol is sourced from PubChem (CID 171214035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).