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

C14H22BrClNO3- — CID 53347434

IUPAC1-[2-(4-bromophenoxy)ethoxy]-3-(propan-2-ylamino)propan-2-ol chloride
SMILESCC(C)NCC(O)COCCOc1ccc(Br)cc1.[Cl-]
InChIInChI=1S/C14H22BrNO3.ClH/c1-11(2)16-9-13(17)10-18-7-8-19-14-5-3-12(15)4-6-14;/h3-6,11,13,16-17H,7-10H2,1-2H3;1H/p-1
InChIKeyWKTZJDVXZGEHMU-UHFFFAOYSA-M
MW367.69 g/mol
LogP-0.79
Rot. Bonds9

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

1-[2-(4-bromophenoxy)ethoxy]-3-(propan-2-ylamino)propan-2-ol chloride (PubChem CID 53347434) has the molecular formula C14H22BrClNO3- and a molecular weight of 367.69 g/mol. Its IUPAC name is 1-[2-(4-bromophenoxy)ethoxy]-3-(propan-2-ylamino)propan-2-ol chloride.

Molecular Properties

Compound Name1-[2-(4-bromophenoxy)ethoxy]-3-(propan-2-ylamino)propan-2-ol chloride
PubChem CID53347434
Molecular FormulaC14H22BrClNO3-
Molecular Weight367.69 g/mol
Exact Mass366.05
IUPAC Name1-[2-(4-bromophenoxy)ethoxy]-3-(propan-2-ylamino)propan-2-ol chloride
SMILESCC(C)NCC(O)COCCOc1ccc(Br)cc1.[Cl-]
InChIInChI=1S/C14H22BrNO3.ClH/c1-11(2)16-9-13(17)10-18-7-8-19-14-5-3-12(15)4-6-14;/h3-6,11,13,16-17H,7-10H2,1-2H3;1H/p-1
InChIKeyWKTZJDVXZGEHMU-UHFFFAOYSA-M
XLogP-0.79
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.69
LogP ≤ 5-0.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(4-bromophenoxy)-3-(propan-2-ylamino)propan-2-ol chloride
CID 46863817
1-[2-(4-ethylphenoxy)ethoxy]-3-(propan-2-ylamino)propan-2-ol
CID 4106588
1-[2-(4-bromophenoxy)ethoxy]-3-(cyclohexylamino)propan-2-ol
CID 11835432
(2S)-1-[4-[2-(cyclopropylmethoxy)ethoxy]phenoxy]-3-(propan-2-ylamino)propan-2-ol
CID 14550295
1-(propan-2-ylamino)-3-[4-(3-propan-2-yloxypropoxy)phenoxy]propan-2-ol
CID 177126524
1-(4-bromophenoxy)-3-(3,3-dimethylbutan-2-ylamino)propan-2-ol
CID 115627467
4-[(2R)-2-hydroxy-3-(propan-2-ylamino)propoxy]phenol
CID 6328341
1-[4-[2-[2-(4-fluorophenyl)ethoxy]ethoxy]phenoxy]-3-(propan-2-ylamino)propan-2-ol;hydrochloride
CID 3086127
1-(4-bromophenoxy)-3-[[(1R)-1-cyclopentylethyl]amino]propan-2-ol
CID 81395650
1-(propan-2-ylamino)-3-[4-(2-propoxyethyl)phenoxy]propan-2-ol
CID 71336051
1-(4-bromophenoxy)-3-(1-pyridin-4-ylethylamino)propan-2-ol
CID 60632771
1-[2-(4-bromophenoxy)ethoxy]-3-(oxan-4-ylamino)propan-2-ol
CID 122714573

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-bromophenoxy)ethoxy]-3-(propan-2-ylamino)propan-2-ol chloride?
The IUPAC name of 1-[2-(4-bromophenoxy)ethoxy]-3-(propan-2-ylamino)propan-2-ol chloride (CID 53347434) is 1-[2-(4-bromophenoxy)ethoxy]-3-(propan-2-ylamino)propan-2-ol chloride.
What is the SMILES notation for 1-[2-(4-bromophenoxy)ethoxy]-3-(propan-2-ylamino)propan-2-ol chloride?
The canonical SMILES for 1-[2-(4-bromophenoxy)ethoxy]-3-(propan-2-ylamino)propan-2-ol chloride is CC(C)NCC(O)COCCOc1ccc(Br)cc1.[Cl-].
What is the InChIKey of 1-[2-(4-bromophenoxy)ethoxy]-3-(propan-2-ylamino)propan-2-ol chloride?
The InChIKey is WKTZJDVXZGEHMU-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H22BrNO3.ClH/c1-11(2)16-9-13(17)10-18-7-8-19-14-5-3-12(15)4-6-14;/h3-6,11,13,16-17H,7-10H2,1-2H3;1H/p-1.
What are the key properties of 1-[2-(4-bromophenoxy)ethoxy]-3-(propan-2-ylamino)propan-2-ol chloride?
1-[2-(4-bromophenoxy)ethoxy]-3-(propan-2-ylamino)propan-2-ol chloride has a molecular weight of 367.69 g/mol, XLogP of -0.79, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-bromophenoxy)ethoxy]-3-(propan-2-ylamino)propan-2-ol chloride is sourced from PubChem (CID 53347434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).