1-(4-bromophenoxy)-3-(propan-2-ylamino)propan-2-ol chloride

C12H18BrClNO2- — CID 46863817

IUPAC1-(4-bromophenoxy)-3-(propan-2-ylamino)propan-2-ol chloride
SMILESCC(C)NCC(O)COc1ccc(Br)cc1.[Cl-]
InChIInChI=1S/C12H18BrNO2.ClH/c1-9(2)14-7-11(15)8-16-12-5-3-10(13)4-6-12;/h3-6,9,11,14-15H,7-8H2,1-2H3;1H/p-1
InChIKeyBEJWGQHFASJMOP-UHFFFAOYSA-M
MW323.64 g/mol
LogP-0.81
Rot. Bonds6

About 1-(4-bromophenoxy)-3-(propan-2-ylamino)propan-2-ol chloride

1-(4-bromophenoxy)-3-(propan-2-ylamino)propan-2-ol chloride (PubChem CID 46863817) has the molecular formula C12H18BrClNO2- and a molecular weight of 323.64 g/mol. Its IUPAC name is 1-(4-bromophenoxy)-3-(propan-2-ylamino)propan-2-ol chloride.

Molecular Properties

Compound Name1-(4-bromophenoxy)-3-(propan-2-ylamino)propan-2-ol chloride
PubChem CID46863817
Molecular FormulaC12H18BrClNO2-
Molecular Weight323.64 g/mol
Exact Mass322.02
IUPAC Name1-(4-bromophenoxy)-3-(propan-2-ylamino)propan-2-ol chloride
SMILESCC(C)NCC(O)COc1ccc(Br)cc1.[Cl-]
InChIInChI=1S/C12H18BrNO2.ClH/c1-9(2)14-7-11(15)8-16-12-5-3-10(13)4-6-12;/h3-6,9,11,14-15H,7-8H2,1-2H3;1H/p-1
InChIKeyBEJWGQHFASJMOP-UHFFFAOYSA-M
XLogP-0.81
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.64
LogP ≤ 5-0.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-(4-bromophenoxy)ethoxy]-3-(propan-2-ylamino)propan-2-ol chloride
CID 53347434
4-[(2R)-2-hydroxy-3-(propan-2-ylamino)propoxy]phenol
CID 6328341
1-(4-bromophenoxy)-3-(3,3-dimethylbutan-2-ylamino)propan-2-ol
CID 115627467
(2R)-1-(4-aminophenoxy)-3-(propan-2-ylamino)propan-2-ol
CID 91927663
1-(4-methylphenoxy)-3-(propan-2-ylamino)propan-2-ol;hydrochloride
CID 16812220
1-[4-(1-hydroxyethyl)phenoxy]-3-(propan-2-ylamino)propan-2-ol
CID 155667891
1-[4-[[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]methyl]phenoxy]-3-(propan-2-ylamino)propan-2-ol
CID 44537247
1-(4-bromophenoxy)-3-[[(1R)-1-cyclopentylethyl]amino]propan-2-ol
CID 81395650
1-(4-bromophenoxy)-3-(1-pyridin-4-ylethylamino)propan-2-ol
CID 60632771
(2R)-1-phenoxy-3-(propan-2-ylamino)propan-2-ol
CID 843464
(2S)-1-[4-(hydroxymethyl)phenoxy]-3-(propan-2-ylamino)propan-2-ol
CID 93481255
methyl 2-[[3-(4-bromophenoxy)-2-hydroxypropyl]amino]-3-methylbutanoate
CID 60910249

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenoxy)-3-(propan-2-ylamino)propan-2-ol chloride?
The IUPAC name of 1-(4-bromophenoxy)-3-(propan-2-ylamino)propan-2-ol chloride (CID 46863817) is 1-(4-bromophenoxy)-3-(propan-2-ylamino)propan-2-ol chloride.
What is the SMILES notation for 1-(4-bromophenoxy)-3-(propan-2-ylamino)propan-2-ol chloride?
The canonical SMILES for 1-(4-bromophenoxy)-3-(propan-2-ylamino)propan-2-ol chloride is CC(C)NCC(O)COc1ccc(Br)cc1.[Cl-].
What is the InChIKey of 1-(4-bromophenoxy)-3-(propan-2-ylamino)propan-2-ol chloride?
The InChIKey is BEJWGQHFASJMOP-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H18BrNO2.ClH/c1-9(2)14-7-11(15)8-16-12-5-3-10(13)4-6-12;/h3-6,9,11,14-15H,7-8H2,1-2H3;1H/p-1.
What are the key properties of 1-(4-bromophenoxy)-3-(propan-2-ylamino)propan-2-ol chloride?
1-(4-bromophenoxy)-3-(propan-2-ylamino)propan-2-ol chloride has a molecular weight of 323.64 g/mol, XLogP of -0.81, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenoxy)-3-(propan-2-ylamino)propan-2-ol chloride is sourced from PubChem (CID 46863817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).