1-amino-1-(3-bromo-5-tert-butyl-2-hydroxyphenyl)pentan-3-one

C15H22BrNO2 — CID 130349935

IUPAC1-amino-1-(3-bromo-5-tert-butyl-2-hydroxyphenyl)pentan-3-one
SMILESCCC(=O)CC(N)c1cc(C(C)(C)C)cc(Br)c1O
InChIInChI=1S/C15H22BrNO2/c1-5-10(18)8-13(17)11-6-9(15(2,3)4)7-12(16)14(11)19/h6-7,13,19H,5,8,17H2,1-4H3
InChIKeyODVPLWIEKWWYIT-UHFFFAOYSA-N
MW328.25 g/mol
LogP3.82
Rot. Bonds4

About 1-amino-1-(3-bromo-5-tert-butyl-2-hydroxyphenyl)pentan-3-one

1-amino-1-(3-bromo-5-tert-butyl-2-hydroxyphenyl)pentan-3-one (PubChem CID 130349935) has the molecular formula C15H22BrNO2 and a molecular weight of 328.25 g/mol. Its IUPAC name is 1-amino-1-(3-bromo-5-tert-butyl-2-hydroxyphenyl)pentan-3-one.

Molecular Properties

Compound Name1-amino-1-(3-bromo-5-tert-butyl-2-hydroxyphenyl)pentan-3-one
PubChem CID130349935
Molecular FormulaC15H22BrNO2
Molecular Weight328.25 g/mol
Exact Mass327.08
IUPAC Name1-amino-1-(3-bromo-5-tert-butyl-2-hydroxyphenyl)pentan-3-one
SMILESCCC(=O)CC(N)c1cc(C(C)(C)C)cc(Br)c1O
InChIInChI=1S/C15H22BrNO2/c1-5-10(18)8-13(17)11-6-9(15(2,3)4)7-12(16)14(11)19/h6-7,13,19H,5,8,17H2,1-4H3
InChIKeyODVPLWIEKWWYIT-UHFFFAOYSA-N
XLogP3.82
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.25
LogP ≤ 53.82
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-2-hydroxyethyl]-6-bromo-4-tert-butylphenol
CID 66515741
2-bromo-4-tert-butyl-6-ethylphenol
CID 12857381
2-(1-amino-2-hydroxyethyl)-6-bromo-4-(trifluoromethyl)phenol
CID 77130561
methyl (3S)-3-amino-3-(3-bromo-2-hydroxy-5-methoxyphenyl)propanoate;hydrochloride
CID 171254310
ethyl (3R)-3-amino-3-(3,5-dibromo-4-hydroxyphenyl)propanoate
CID 171200015
3-bromo-5-[(1R)-1,2-diaminoethyl]-4-hydroxybenzoic acid;hydrochloride
CID 171254800
3-[(1S)-1-amino-3-methylbutyl]-5-bromo-4-hydroxybenzoic acid;hydrochloride
CID 171254818
2-[(1R)-1-aminopropyl]-6-bromo-4-methoxyphenol
CID 131167038
2-[(1S)-1-aminopropyl]-6-bromo-4-methoxyphenol
CID 130699655
2-[(1S)-1-amino-2-hydroxyethyl]-4,6-ditert-butylphenol
CID 66515999
2-[(1S)-1-amino-4-methylpentyl]-4,6-ditert-butylphenol;hydrochloride
CID 171221472
ethyl (3S)-3-amino-3-(3,5-dibromo-4-hydroxyphenyl)propanoate;hydrochloride
CID 171219544

Frequently Asked Questions

What is the IUPAC name of 1-amino-1-(3-bromo-5-tert-butyl-2-hydroxyphenyl)pentan-3-one?
The IUPAC name of 1-amino-1-(3-bromo-5-tert-butyl-2-hydroxyphenyl)pentan-3-one (CID 130349935) is 1-amino-1-(3-bromo-5-tert-butyl-2-hydroxyphenyl)pentan-3-one.
What is the SMILES notation for 1-amino-1-(3-bromo-5-tert-butyl-2-hydroxyphenyl)pentan-3-one?
The canonical SMILES for 1-amino-1-(3-bromo-5-tert-butyl-2-hydroxyphenyl)pentan-3-one is CCC(=O)CC(N)c1cc(C(C)(C)C)cc(Br)c1O.
What is the InChIKey of 1-amino-1-(3-bromo-5-tert-butyl-2-hydroxyphenyl)pentan-3-one?
The InChIKey is ODVPLWIEKWWYIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BrNO2/c1-5-10(18)8-13(17)11-6-9(15(2,3)4)7-12(16)14(11)19/h6-7,13,19H,5,8,17H2,1-4H3.
What are the key properties of 1-amino-1-(3-bromo-5-tert-butyl-2-hydroxyphenyl)pentan-3-one?
1-amino-1-(3-bromo-5-tert-butyl-2-hydroxyphenyl)pentan-3-one has a molecular weight of 328.25 g/mol, XLogP of 3.82, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-1-(3-bromo-5-tert-butyl-2-hydroxyphenyl)pentan-3-one is sourced from PubChem (CID 130349935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).