2-[(1S)-1-amino-3-methylbutyl]-5-(diethylamino)phenol

C15H26N2O — CID 171217383

IUPAC2-[(1S)-1-amino-3-methylbutyl]-5-(diethylamino)phenol
SMILESCCN(CC)c1ccc([C@@H](N)CC(C)C)c(O)c1
InChIInChI=1S/C15H26N2O/c1-5-17(6-2)12-7-8-13(15(18)10-12)14(16)9-11(3)4/h7-8,10-11,14,18H,5-6,9,16H2,1-4H3/t14-/m0/s1
InChIKeyPGTYLMYZVQMEEB-AWEZNQCLSA-N
MW250.39 g/mol
LogP3.28
Rot. Bonds6

About 2-[(1S)-1-amino-3-methylbutyl]-5-(diethylamino)phenol

2-[(1S)-1-amino-3-methylbutyl]-5-(diethylamino)phenol (PubChem CID 171217383) has the molecular formula C15H26N2O and a molecular weight of 250.39 g/mol. Its IUPAC name is 2-[(1S)-1-amino-3-methylbutyl]-5-(diethylamino)phenol.

Molecular Properties

Compound Name2-[(1S)-1-amino-3-methylbutyl]-5-(diethylamino)phenol
PubChem CID171217383
Molecular FormulaC15H26N2O
Molecular Weight250.39 g/mol
Exact Mass250.20
IUPAC Name2-[(1S)-1-amino-3-methylbutyl]-5-(diethylamino)phenol
SMILESCCN(CC)c1ccc([C@@H](N)CC(C)C)c(O)c1
InChIInChI=1S/C15H26N2O/c1-5-17(6-2)12-7-8-13(15(18)10-12)14(16)9-11(3)4/h7-8,10-11,14,18H,5-6,9,16H2,1-4H3/t14-/m0/s1
InChIKeyPGTYLMYZVQMEEB-AWEZNQCLSA-N
XLogP3.28
TPSA49.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.39
LogP ≤ 53.28
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-amino-3-fluoropropyl]-5-(diethylamino)phenol;hydrochloride
CID 171217392
2-[(1S)-1-amino-2-cyclopropylethyl]-5-(diethylamino)phenol
CID 171217385
2-[(1R)-1-amino-2,2-difluoroethyl]-5-(diethylamino)phenol;hydrochloride
CID 171238756
4-[(1S)-1-amino-3-methylbutyl]benzene-1,3-diol
CID 131014556
2-[(1S,2R)-1-amino-2-hydroxy-5-methylhexyl]-5-(diethylamino)phenol;hydrochloride
CID 171266478
2-[(1R)-1-amino-3-methylbutyl]-5-methylphenol;hydrochloride
CID 171212407
5-[ethyl(2-methylpropyl)amino]-2-(1-hydroxyethyl)phenol
CID 79604002
4-[(1S)-1-amino-3-methylbutyl]-N,N-diethylaniline;hydrochloride
CID 171227543
2-(1-aminoethyl)-5-[3-(diethylamino)propyl-ethylamino]phenol
CID 102994161
2-[(R)-amino(cyclopentyl)methyl]-5-(diethylamino)phenol;hydrochloride
CID 171197889
5-[ethyl(propyl)amino]-2-(1-hydroxyethyl)phenol
CID 79603748
ethyl 2-[4-(diethylamino)-2-hydroxyphenyl]-2-hydroxyacetate
CID 15446383

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-amino-3-methylbutyl]-5-(diethylamino)phenol?
The IUPAC name of 2-[(1S)-1-amino-3-methylbutyl]-5-(diethylamino)phenol (CID 171217383) is 2-[(1S)-1-amino-3-methylbutyl]-5-(diethylamino)phenol.
What is the SMILES notation for 2-[(1S)-1-amino-3-methylbutyl]-5-(diethylamino)phenol?
The canonical SMILES for 2-[(1S)-1-amino-3-methylbutyl]-5-(diethylamino)phenol is CCN(CC)c1ccc([C@@H](N)CC(C)C)c(O)c1.
What is the InChIKey of 2-[(1S)-1-amino-3-methylbutyl]-5-(diethylamino)phenol?
The InChIKey is PGTYLMYZVQMEEB-AWEZNQCLSA-N. The full InChI is InChI=1S/C15H26N2O/c1-5-17(6-2)12-7-8-13(15(18)10-12)14(16)9-11(3)4/h7-8,10-11,14,18H,5-6,9,16H2,1-4H3/t14-/m0/s1.
What are the key properties of 2-[(1S)-1-amino-3-methylbutyl]-5-(diethylamino)phenol?
2-[(1S)-1-amino-3-methylbutyl]-5-(diethylamino)phenol has a molecular weight of 250.39 g/mol, XLogP of 3.28, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-amino-3-methylbutyl]-5-(diethylamino)phenol is sourced from PubChem (CID 171217383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).