2-[(1S)-1-aminobutyl]-4-[(2-methylpropan-2-yl)oxy]phenol;hydrochloride

C14H24ClNO2 — CID 171233656

IUPAC2-[(1S)-1-aminobutyl]-4-[(2-methylpropan-2-yl)oxy]phenol;hydrochloride
SMILESCCC[C@H](N)c1cc(OC(C)(C)C)ccc1O.Cl
InChIInChI=1S/C14H23NO2.ClH/c1-5-6-12(15)11-9-10(7-8-13(11)16)17-14(2,3)4;/h7-9,12,16H,5-6,15H2,1-4H3;1H/t12-;/m0./s1
InChIKeyZLXLKIQAKVZPOM-YDALLXLXSA-N
MW273.80 g/mol
LogP3.79
Rot. Bonds4

About 2-[(1S)-1-aminobutyl]-4-[(2-methylpropan-2-yl)oxy]phenol;hydrochloride

2-[(1S)-1-aminobutyl]-4-[(2-methylpropan-2-yl)oxy]phenol;hydrochloride (PubChem CID 171233656) has the molecular formula C14H24ClNO2 and a molecular weight of 273.80 g/mol. Its IUPAC name is 2-[(1S)-1-aminobutyl]-4-[(2-methylpropan-2-yl)oxy]phenol;hydrochloride.

Molecular Properties

Compound Name2-[(1S)-1-aminobutyl]-4-[(2-methylpropan-2-yl)oxy]phenol;hydrochloride
PubChem CID171233656
Molecular FormulaC14H24ClNO2
Molecular Weight273.80 g/mol
Exact Mass273.15
IUPAC Name2-[(1S)-1-aminobutyl]-4-[(2-methylpropan-2-yl)oxy]phenol;hydrochloride
SMILESCCC[C@H](N)c1cc(OC(C)(C)C)ccc1O.Cl
InChIInChI=1S/C14H23NO2.ClH/c1-5-6-12(15)11-9-10(7-8-13(11)16)17-14(2,3)4;/h7-9,12,16H,5-6,15H2,1-4H3;1H/t12-;/m0./s1
InChIKeyZLXLKIQAKVZPOM-YDALLXLXSA-N
XLogP3.79
TPSA55.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.80
LogP ≤ 53.79
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-[(1R)-1-amino-3-methylbutyl]-4-[(2-methylpropan-2-yl)oxy]phenol
CID 171214035
2-[(1R)-1-amino-3-fluoropropyl]-4-(trifluoromethoxy)phenol;hydrochloride
CID 171210138
2-[(1S)-1-amino-3-hydroxypropyl]-4-(trifluoromethoxy)phenol;hydrochloride
CID 171229770
2-[(1S)-1-aminobutyl]-4-fluorophenol;hydrochloride
CID 162344095
2-[(1R)-1-amino-4-hydroxybutyl]-4-(trifluoromethoxy)phenol;hydrochloride
CID 171210167
2-[(1R)-1-amino-4-methylpentyl]-4-(trifluoromethoxy)phenol
CID 171210157
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-[(S)-amino(cyclobutyl)methyl]-4-[(2-methylpropan-2-yl)oxy]phenol;hydrochloride
CID 171233674
2-[(1S)-1,5-diaminopentyl]-4-methoxyphenol
CID 171222237
2-[(1R)-1-aminohexyl]-4-methylphenol;hydrochloride
CID 171202311

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-aminobutyl]-4-[(2-methylpropan-2-yl)oxy]phenol;hydrochloride?
The IUPAC name of 2-[(1S)-1-aminobutyl]-4-[(2-methylpropan-2-yl)oxy]phenol;hydrochloride (CID 171233656) is 2-[(1S)-1-aminobutyl]-4-[(2-methylpropan-2-yl)oxy]phenol;hydrochloride.
What is the SMILES notation for 2-[(1S)-1-aminobutyl]-4-[(2-methylpropan-2-yl)oxy]phenol;hydrochloride?
The canonical SMILES for 2-[(1S)-1-aminobutyl]-4-[(2-methylpropan-2-yl)oxy]phenol;hydrochloride is CCC[C@H](N)c1cc(OC(C)(C)C)ccc1O.Cl.
What is the InChIKey of 2-[(1S)-1-aminobutyl]-4-[(2-methylpropan-2-yl)oxy]phenol;hydrochloride?
The InChIKey is ZLXLKIQAKVZPOM-YDALLXLXSA-N. The full InChI is InChI=1S/C14H23NO2.ClH/c1-5-6-12(15)11-9-10(7-8-13(11)16)17-14(2,3)4;/h7-9,12,16H,5-6,15H2,1-4H3;1H/t12-;/m0./s1.
What are the key properties of 2-[(1S)-1-aminobutyl]-4-[(2-methylpropan-2-yl)oxy]phenol;hydrochloride?
2-[(1S)-1-aminobutyl]-4-[(2-methylpropan-2-yl)oxy]phenol;hydrochloride has a molecular weight of 273.80 g/mol, XLogP of 3.79, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-aminobutyl]-4-[(2-methylpropan-2-yl)oxy]phenol;hydrochloride is sourced from PubChem (CID 171233656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).