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

C14H18BrN3O2 — CID 61349091

IUPAC1-(4-bromophenoxy)-3-[(1-methylpyrazol-4-yl)methylamino]propan-2-ol
SMILESCn1cc(CNCC(O)COc2ccc(Br)cc2)cn1
InChIInChI=1S/C14H18BrN3O2/c1-18-9-11(7-17-18)6-16-8-13(19)10-20-14-4-2-12(15)3-5-14/h2-5,7,9,13,16,19H,6,8,10H2,1H3
InChIKeyKAJHXXXWHQEFAK-UHFFFAOYSA-N
MW340.22 g/mol
LogP1.71
Rot. Bonds7

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

1-(4-bromophenoxy)-3-[(1-methylpyrazol-4-yl)methylamino]propan-2-ol (PubChem CID 61349091) has the molecular formula C14H18BrN3O2 and a molecular weight of 340.22 g/mol. Its IUPAC name is 1-(4-bromophenoxy)-3-[(1-methylpyrazol-4-yl)methylamino]propan-2-ol.

Molecular Properties

Compound Name1-(4-bromophenoxy)-3-[(1-methylpyrazol-4-yl)methylamino]propan-2-ol
PubChem CID61349091
Molecular FormulaC14H18BrN3O2
Molecular Weight340.22 g/mol
Exact Mass339.06
IUPAC Name1-(4-bromophenoxy)-3-[(1-methylpyrazol-4-yl)methylamino]propan-2-ol
SMILESCn1cc(CNCC(O)COc2ccc(Br)cc2)cn1
InChIInChI=1S/C14H18BrN3O2/c1-18-9-11(7-17-18)6-16-8-13(19)10-20-14-4-2-12(15)3-5-14/h2-5,7,9,13,16,19H,6,8,10H2,1H3
InChIKeyKAJHXXXWHQEFAK-UHFFFAOYSA-N
XLogP1.71
TPSA59.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.22
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-(4-bromophenoxy)-3-[2-(1-methylpyrazol-4-yl)ethylamino]propan-2-ol
CID 80683818
2-(4-bromophenoxy)-N-[(1-methylpyrazol-4-yl)methyl]ethanamine
CID 54971643
1-(benzylamino)-3-(4-bromophenoxy)propan-2-ol
CID 10359618
(2R)-3-[(1-methylpyrazol-4-yl)methylamino]propane-1,2-diol
CID 165487520
1-(4-methylpentan-2-yloxy)-3-[(1-methylpyrazol-4-yl)methylamino]propan-2-ol
CID 61349844
1-(2-ethylcyclohexyl)oxy-3-[(1-methylpyrazol-4-yl)methylamino]propan-2-ol
CID 61351185
1-(furan-2-ylmethoxy)-3-[(1-methylpyrazol-4-yl)methylamino]propan-2-ol
CID 61349089
(2S)-1-(4-bromophenoxy)-3-(2-pyrazol-1-ylethylamino)propan-2-ol
CID 94200272
1-[4-[2-hydroxy-3-[(4-methylphenyl)methylamino]propoxy]phenoxy]-3-[(4-methylphenyl)methylamino]propan-2-ol
CID 19133404
N-[3-(4-fluorophenoxy)-2-hydroxypropyl]-3-(1-methylpyrazol-4-yl)propanamide
CID 111110946
1-(4-bromophenoxy)-3-(2,3,3-trimethylbutylamino)propan-2-ol
CID 83143273
1-(4-bromophenoxy)-3-[(5-bromothiophen-2-yl)methylamino]propan-2-ol
CID 60744441

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenoxy)-3-[(1-methylpyrazol-4-yl)methylamino]propan-2-ol?
The IUPAC name of 1-(4-bromophenoxy)-3-[(1-methylpyrazol-4-yl)methylamino]propan-2-ol (CID 61349091) is 1-(4-bromophenoxy)-3-[(1-methylpyrazol-4-yl)methylamino]propan-2-ol.
What is the SMILES notation for 1-(4-bromophenoxy)-3-[(1-methylpyrazol-4-yl)methylamino]propan-2-ol?
The canonical SMILES for 1-(4-bromophenoxy)-3-[(1-methylpyrazol-4-yl)methylamino]propan-2-ol is Cn1cc(CNCC(O)COc2ccc(Br)cc2)cn1.
What is the InChIKey of 1-(4-bromophenoxy)-3-[(1-methylpyrazol-4-yl)methylamino]propan-2-ol?
The InChIKey is KAJHXXXWHQEFAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrN3O2/c1-18-9-11(7-17-18)6-16-8-13(19)10-20-14-4-2-12(15)3-5-14/h2-5,7,9,13,16,19H,6,8,10H2,1H3.
What are the key properties of 1-(4-bromophenoxy)-3-[(1-methylpyrazol-4-yl)methylamino]propan-2-ol?
1-(4-bromophenoxy)-3-[(1-methylpyrazol-4-yl)methylamino]propan-2-ol has a molecular weight of 340.22 g/mol, XLogP of 1.71, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenoxy)-3-[(1-methylpyrazol-4-yl)methylamino]propan-2-ol is sourced from PubChem (CID 61349091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).