(1S)-1-[2-bromo-4-(2,5-dimethylpyrazol-3-yl)oxyphenyl]ethanamine

C13H16BrN3O — CID 114069465

IUPAC(1S)-1-[2-bromo-4-(2,5-dimethylpyrazol-3-yl)oxyphenyl]ethanamine
SMILESCc1cc(Oc2ccc([C@H](C)N)c(Br)c2)n(C)n1
InChIInChI=1S/C13H16BrN3O/c1-8-6-13(17(3)16-8)18-10-4-5-11(9(2)15)12(14)7-10/h4-7,9H,15H2,1-3H3/t9-/m0/s1
InChIKeyOFAVRBDFCXPAJA-VIFPVBQESA-N
MW310.20 g/mol
LogP3.30
Rot. Bonds3

About (1S)-1-[2-bromo-4-(2,5-dimethylpyrazol-3-yl)oxyphenyl]ethanamine

(1S)-1-[2-bromo-4-(2,5-dimethylpyrazol-3-yl)oxyphenyl]ethanamine (PubChem CID 114069465) has the molecular formula C13H16BrN3O and a molecular weight of 310.20 g/mol. Its IUPAC name is (1S)-1-[2-bromo-4-(2,5-dimethylpyrazol-3-yl)oxyphenyl]ethanamine.

Molecular Properties

Compound Name(1S)-1-[2-bromo-4-(2,5-dimethylpyrazol-3-yl)oxyphenyl]ethanamine
PubChem CID114069465
Molecular FormulaC13H16BrN3O
Molecular Weight310.20 g/mol
Exact Mass309.05
IUPAC Name(1S)-1-[2-bromo-4-(2,5-dimethylpyrazol-3-yl)oxyphenyl]ethanamine
SMILESCc1cc(Oc2ccc([C@H](C)N)c(Br)c2)n(C)n1
InChIInChI=1S/C13H16BrN3O/c1-8-6-13(17(3)16-8)18-10-4-5-11(9(2)15)12(14)7-10/h4-7,9H,15H2,1-3H3/t9-/m0/s1
InChIKeyOFAVRBDFCXPAJA-VIFPVBQESA-N
XLogP3.30
TPSA53.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.20
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-(2,5-dimethylpyrazol-3-yl)oxyphenyl]ethanamine
CID 81346685
1-[2-bromo-4-(2-bromophenoxy)phenyl]ethanamine
CID 114069332
1-(2-bromo-4-methoxyphenyl)ethanamine;hydrochloride
CID 122360281
2-amino-5-(2,5-dimethylpyrazol-3-yl)oxybenzoic acid
CID 81346605
1-[2-amino-5-(2,5-dimethylpyrazol-3-yl)oxyphenyl]ethanone
CID 104613349
1-[2-bromo-4-[(5-chloro-3-pyridinyl)oxy]phenyl]ethanamine
CID 114069448
4-(2,5-dimethylpyrazol-3-yl)oxybenzenecarbothioamide
CID 81346371
4-(2,5-dimethylpyrazol-3-yl)oxybenzonitrile
CID 81346146
4-(2,5-dimethylpyrazol-3-yl)oxy-2-methylbenzonitrile
CID 81346145
5-(2,5-dimethylpyrazol-3-yl)oxypyridine-2-carbothioamide
CID 113321067
2-chloro-4-(2,5-dimethylpyrazol-3-yl)oxybenzenecarboximidamide
CID 81346152
(1S)-1-[2-bromo-4-[2-(diethylamino)ethoxy]phenyl]ethanamine
CID 114069423

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[2-bromo-4-(2,5-dimethylpyrazol-3-yl)oxyphenyl]ethanamine?
The IUPAC name of (1S)-1-[2-bromo-4-(2,5-dimethylpyrazol-3-yl)oxyphenyl]ethanamine (CID 114069465) is (1S)-1-[2-bromo-4-(2,5-dimethylpyrazol-3-yl)oxyphenyl]ethanamine.
What is the SMILES notation for (1S)-1-[2-bromo-4-(2,5-dimethylpyrazol-3-yl)oxyphenyl]ethanamine?
The canonical SMILES for (1S)-1-[2-bromo-4-(2,5-dimethylpyrazol-3-yl)oxyphenyl]ethanamine is Cc1cc(Oc2ccc([C@H](C)N)c(Br)c2)n(C)n1.
What is the InChIKey of (1S)-1-[2-bromo-4-(2,5-dimethylpyrazol-3-yl)oxyphenyl]ethanamine?
The InChIKey is OFAVRBDFCXPAJA-VIFPVBQESA-N. The full InChI is InChI=1S/C13H16BrN3O/c1-8-6-13(17(3)16-8)18-10-4-5-11(9(2)15)12(14)7-10/h4-7,9H,15H2,1-3H3/t9-/m0/s1.
What are the key properties of (1S)-1-[2-bromo-4-(2,5-dimethylpyrazol-3-yl)oxyphenyl]ethanamine?
(1S)-1-[2-bromo-4-(2,5-dimethylpyrazol-3-yl)oxyphenyl]ethanamine has a molecular weight of 310.20 g/mol, XLogP of 3.30, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[2-bromo-4-(2,5-dimethylpyrazol-3-yl)oxyphenyl]ethanamine is sourced from PubChem (CID 114069465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).