1-(4-bromophenoxy)-3-[2-(1-methylpyrazol-4-yl)ethylamino]propan-2-ol

C15H20BrN3O2 — CID 80683818

IUPAC1-(4-bromophenoxy)-3-[2-(1-methylpyrazol-4-yl)ethylamino]propan-2-ol
SMILESCn1cc(CCNCC(O)COc2ccc(Br)cc2)cn1
InChIInChI=1S/C15H20BrN3O2/c1-19-10-12(8-18-19)6-7-17-9-14(20)11-21-15-4-2-13(16)3-5-15/h2-5,8,10,14,17,20H,6-7,9,11H2,1H3
InChIKeyDEKBMRIMEZODJN-UHFFFAOYSA-N
MW354.25 g/mol
LogP1.75
Rot. Bonds8

About 1-(4-bromophenoxy)-3-[2-(1-methylpyrazol-4-yl)ethylamino]propan-2-ol

1-(4-bromophenoxy)-3-[2-(1-methylpyrazol-4-yl)ethylamino]propan-2-ol (PubChem CID 80683818) has the molecular formula C15H20BrN3O2 and a molecular weight of 354.25 g/mol. Its IUPAC name is 1-(4-bromophenoxy)-3-[2-(1-methylpyrazol-4-yl)ethylamino]propan-2-ol.

Molecular Properties

Compound Name1-(4-bromophenoxy)-3-[2-(1-methylpyrazol-4-yl)ethylamino]propan-2-ol
PubChem CID80683818
Molecular FormulaC15H20BrN3O2
Molecular Weight354.25 g/mol
Exact Mass353.07
IUPAC Name1-(4-bromophenoxy)-3-[2-(1-methylpyrazol-4-yl)ethylamino]propan-2-ol
SMILESCn1cc(CCNCC(O)COc2ccc(Br)cc2)cn1
InChIInChI=1S/C15H20BrN3O2/c1-19-10-12(8-18-19)6-7-17-9-14(20)11-21-15-4-2-13(16)3-5-15/h2-5,8,10,14,17,20H,6-7,9,11H2,1H3
InChIKeyDEKBMRIMEZODJN-UHFFFAOYSA-N
XLogP1.75
TPSA59.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.25
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(4-bromophenoxy)-3-[(1-methylpyrazol-4-yl)methylamino]propan-2-ol
CID 61349091
(2S)-1-(4-bromophenoxy)-3-(2-pyrazol-1-ylethylamino)propan-2-ol
CID 94200272
1-hexoxy-3-[2-(1-methylpyrazol-4-yl)ethylamino]propan-2-ol
CID 80688585
2-(4-bromophenoxy)-N-[(1-methylpyrazol-4-yl)methyl]ethanamine
CID 54971643
N-[3-(4-fluorophenoxy)-2-hydroxypropyl]-3-(1-methylpyrazol-4-yl)propanamide
CID 111110946
3-methyl-1-[2-(1-methylpyrazol-4-yl)ethylamino]butan-2-ol
CID 103002168
(2R)-1-[4-[(2R)-2-hydroxy-3-(2-phenylethylamino)propoxy]phenoxy]-3-(2-phenylethylamino)propan-2-ol
CID 41066855
1-(4-bromophenoxy)-3-(2-ethoxyethylamino)propan-2-ol
CID 54938591
1-[2-[2-hydroxy-3-(propylamino)propoxy]phenyl]-3-(1-methylpyrazol-4-yl)propan-1-one;hydrochloride
CID 3062692
1-(3-methoxyphenyl)-2-[2-(1-methylpyrazol-4-yl)ethylamino]ethanol
CID 81134031
1-(4-bromophenoxy)-3-(2,3,3-trimethylbutylamino)propan-2-ol
CID 83143273
1-(benzylamino)-3-(4-bromophenoxy)propan-2-ol
CID 10359618

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenoxy)-3-[2-(1-methylpyrazol-4-yl)ethylamino]propan-2-ol?
The IUPAC name of 1-(4-bromophenoxy)-3-[2-(1-methylpyrazol-4-yl)ethylamino]propan-2-ol (CID 80683818) is 1-(4-bromophenoxy)-3-[2-(1-methylpyrazol-4-yl)ethylamino]propan-2-ol.
What is the SMILES notation for 1-(4-bromophenoxy)-3-[2-(1-methylpyrazol-4-yl)ethylamino]propan-2-ol?
The canonical SMILES for 1-(4-bromophenoxy)-3-[2-(1-methylpyrazol-4-yl)ethylamino]propan-2-ol is Cn1cc(CCNCC(O)COc2ccc(Br)cc2)cn1.
What is the InChIKey of 1-(4-bromophenoxy)-3-[2-(1-methylpyrazol-4-yl)ethylamino]propan-2-ol?
The InChIKey is DEKBMRIMEZODJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrN3O2/c1-19-10-12(8-18-19)6-7-17-9-14(20)11-21-15-4-2-13(16)3-5-15/h2-5,8,10,14,17,20H,6-7,9,11H2,1H3.
What are the key properties of 1-(4-bromophenoxy)-3-[2-(1-methylpyrazol-4-yl)ethylamino]propan-2-ol?
1-(4-bromophenoxy)-3-[2-(1-methylpyrazol-4-yl)ethylamino]propan-2-ol has a molecular weight of 354.25 g/mol, XLogP of 1.75, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenoxy)-3-[2-(1-methylpyrazol-4-yl)ethylamino]propan-2-ol is sourced from PubChem (CID 80683818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).