1-(2-amino-5-bromophenoxy)-3-(tert-butylamino)propan-2-ol;dihydrochloride

C13H23BrCl2N2O2 — CID 21421211

IUPAC1-(2-amino-5-bromophenoxy)-3-(tert-butylamino)propan-2-ol;dihydrochloride
SMILESCC(C)(C)NCC(O)COc1cc(Br)ccc1N.Cl.Cl
InChIInChI=1S/C13H21BrN2O2.2ClH/c1-13(2,3)16-7-10(17)8-18-12-6-9(14)4-5-11(12)15;;/h4-6,10,16-17H,7-8,15H2,1-3H3;2*1H
InChIKeyVRRPMZOPOIZCEN-UHFFFAOYSA-N
MW390.15 g/mol
LogP3.00
Rot. Bonds5

About 1-(2-amino-5-bromophenoxy)-3-(tert-butylamino)propan-2-ol;dihydrochloride

1-(2-amino-5-bromophenoxy)-3-(tert-butylamino)propan-2-ol;dihydrochloride (PubChem CID 21421211) has the molecular formula C13H23BrCl2N2O2 and a molecular weight of 390.15 g/mol. Its IUPAC name is 1-(2-amino-5-bromophenoxy)-3-(tert-butylamino)propan-2-ol;dihydrochloride.

Molecular Properties

Compound Name1-(2-amino-5-bromophenoxy)-3-(tert-butylamino)propan-2-ol;dihydrochloride
PubChem CID21421211
Molecular FormulaC13H23BrCl2N2O2
Molecular Weight390.15 g/mol
Exact Mass388.03
IUPAC Name1-(2-amino-5-bromophenoxy)-3-(tert-butylamino)propan-2-ol;dihydrochloride
SMILESCC(C)(C)NCC(O)COc1cc(Br)ccc1N.Cl.Cl
InChIInChI=1S/C13H21BrN2O2.2ClH/c1-13(2,3)16-7-10(17)8-18-12-6-9(14)4-5-11(12)15;;/h4-6,10,16-17H,7-8,15H2,1-3H3;2*1H
InChIKeyVRRPMZOPOIZCEN-UHFFFAOYSA-N
XLogP3.00
TPSA67.51 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.15
LogP ≤ 53.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

1-(tert-butylamino)-3-(2,3-diamino-4,5-dimethylphenoxy)propan-2-ol
CID 20513342
1-(tert-butylamino)-3-[4-tert-butyl-2-[3-(tert-butylamino)-2-hydroxypropoxy]phenoxy]propan-2-ol
CID 21490518
1-(tert-butylamino)-3-(2-tert-butylphenoxy)propan-2-ol;hydrochloride
CID 2873516
2-[(2R)-3-(tert-butylamino)-2-hydroxypropoxy]benzonitrile;hydrochloride
CID 76967522
1-(tert-butylamino)-3-(4-chloro-2-methylphenoxy)propan-2-ol;hydrochloride
CID 44787018
(2R)-1-(tert-butylamino)-3-(2-methylphenoxy)propan-2-ol
CID 27319600
1-(4-bromo-2-methylphenoxy)-3-(methylamino)propan-2-ol
CID 63216610
1-[(5-bromo-3-pyridinyl)oxy]-3-(tert-butylamino)propan-2-ol
CID 115476145
(2R)-1-(tert-butylamino)-3-(4-chloro-2-methylphenoxy)propan-2-ol
CID 959161
3-(5-bromo-2-fluorophenoxy)-N-tert-butyl-2-methylpropan-1-amine
CID 114674448
3-[3-(tert-butylamino)-2-hydroxypropoxy]-4-chlorobenzoic acid;hydrochloride
CID 139024800
2-[2-[3-(tert-butylamino)-2-hydroxypropoxy]phenoxy]acetamide
CID 10424650

Frequently Asked Questions

What is the IUPAC name of 1-(2-amino-5-bromophenoxy)-3-(tert-butylamino)propan-2-ol;dihydrochloride?
The IUPAC name of 1-(2-amino-5-bromophenoxy)-3-(tert-butylamino)propan-2-ol;dihydrochloride (CID 21421211) is 1-(2-amino-5-bromophenoxy)-3-(tert-butylamino)propan-2-ol;dihydrochloride.
What is the SMILES notation for 1-(2-amino-5-bromophenoxy)-3-(tert-butylamino)propan-2-ol;dihydrochloride?
The canonical SMILES for 1-(2-amino-5-bromophenoxy)-3-(tert-butylamino)propan-2-ol;dihydrochloride is CC(C)(C)NCC(O)COc1cc(Br)ccc1N.Cl.Cl.
What is the InChIKey of 1-(2-amino-5-bromophenoxy)-3-(tert-butylamino)propan-2-ol;dihydrochloride?
The InChIKey is VRRPMZOPOIZCEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21BrN2O2.2ClH/c1-13(2,3)16-7-10(17)8-18-12-6-9(14)4-5-11(12)15;;/h4-6,10,16-17H,7-8,15H2,1-3H3;2*1H.
What are the key properties of 1-(2-amino-5-bromophenoxy)-3-(tert-butylamino)propan-2-ol;dihydrochloride?
1-(2-amino-5-bromophenoxy)-3-(tert-butylamino)propan-2-ol;dihydrochloride has a molecular weight of 390.15 g/mol, XLogP of 3.00, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-amino-5-bromophenoxy)-3-(tert-butylamino)propan-2-ol;dihydrochloride is sourced from PubChem (CID 21421211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).