1-(3-bromo-4-methoxyphenyl)-N-[1-(1H-pyrazol-5-yl)ethyl]ethanamine

C14H18BrN3O — CID 54881812

IUPAC1-(3-bromo-4-methoxyphenyl)-N-[1-(1H-pyrazol-5-yl)ethyl]ethanamine
SMILESCOc1ccc(C(C)NC(C)c2ccn[nH]2)cc1Br
InChIInChI=1S/C14H18BrN3O/c1-9(17-10(2)13-6-7-16-18-13)11-4-5-14(19-3)12(15)8-11/h4-10,17H,1-3H3,(H,16,18)
InChIKeyKDNYVPTVNWINDN-UHFFFAOYSA-N
MW324.22 g/mol
LogP3.59
Rot. Bonds5

About 1-(3-bromo-4-methoxyphenyl)-N-[1-(1H-pyrazol-5-yl)ethyl]ethanamine

1-(3-bromo-4-methoxyphenyl)-N-[1-(1H-pyrazol-5-yl)ethyl]ethanamine (PubChem CID 54881812) has the molecular formula C14H18BrN3O and a molecular weight of 324.22 g/mol. Its IUPAC name is 1-(3-bromo-4-methoxyphenyl)-N-[1-(1H-pyrazol-5-yl)ethyl]ethanamine.

Molecular Properties

Compound Name1-(3-bromo-4-methoxyphenyl)-N-[1-(1H-pyrazol-5-yl)ethyl]ethanamine
PubChem CID54881812
Molecular FormulaC14H18BrN3O
Molecular Weight324.22 g/mol
Exact Mass323.06
IUPAC Name1-(3-bromo-4-methoxyphenyl)-N-[1-(1H-pyrazol-5-yl)ethyl]ethanamine
SMILESCOc1ccc(C(C)NC(C)c2ccn[nH]2)cc1Br
InChIInChI=1S/C14H18BrN3O/c1-9(17-10(2)13-6-7-16-18-13)11-4-5-14(19-3)12(15)8-11/h4-10,17H,1-3H3,(H,16,18)
InChIKeyKDNYVPTVNWINDN-UHFFFAOYSA-N
XLogP3.59
TPSA49.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.22
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-methoxyphenyl)-N-[1-(1H-pyrazol-5-yl)ethyl]ethanamine
CID 66242814
(1R)-N-[1-(3-bromo-4-methoxyphenyl)ethyl]-1-(4-fluorophenyl)ethanamine
CID 81350501
(1R)-N-[1-(3-bromo-4-methoxyphenyl)ethyl]-1-(4-bromophenyl)ethanamine
CID 81355700
(1R)-1-(4-bromophenyl)-N-[1-(1H-pyrazol-5-yl)ethyl]ethanamine
CID 81355261
(1R)-1-(3-bromophenyl)-N-[1-(1H-pyrazol-5-yl)ethyl]ethanamine
CID 81371761
1-(3-bromo-4-methoxyphenyl)-N-[(1R)-1-pyridin-3-ylethyl]ethanamine
CID 81407566
5-bromo-2-methoxy-N-[1-(1H-pyrazol-5-yl)ethyl]aniline
CID 54968251
N-[1-(3-bromo-4-methoxyphenyl)ethyl]-3,3-dimethylbutan-2-amine
CID 104827887
N-[1-(3-bromo-4-methoxyphenyl)ethyl]but-3-yn-2-amine
CID 114415474
(1R)-1-(3-bromo-4-methoxyphenyl)ethanamine
CID 7047696
N-[1-(3-bromo-4-methoxyphenyl)ethyl]-4-methylpentan-2-amine
CID 43734064
1-(4-propan-2-yloxyphenyl)-N-[1-(1H-pyrazol-5-yl)ethyl]ethanamine
CID 60972184

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-4-methoxyphenyl)-N-[1-(1H-pyrazol-5-yl)ethyl]ethanamine?
The IUPAC name of 1-(3-bromo-4-methoxyphenyl)-N-[1-(1H-pyrazol-5-yl)ethyl]ethanamine (CID 54881812) is 1-(3-bromo-4-methoxyphenyl)-N-[1-(1H-pyrazol-5-yl)ethyl]ethanamine.
What is the SMILES notation for 1-(3-bromo-4-methoxyphenyl)-N-[1-(1H-pyrazol-5-yl)ethyl]ethanamine?
The canonical SMILES for 1-(3-bromo-4-methoxyphenyl)-N-[1-(1H-pyrazol-5-yl)ethyl]ethanamine is COc1ccc(C(C)NC(C)c2ccn[nH]2)cc1Br.
What is the InChIKey of 1-(3-bromo-4-methoxyphenyl)-N-[1-(1H-pyrazol-5-yl)ethyl]ethanamine?
The InChIKey is KDNYVPTVNWINDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrN3O/c1-9(17-10(2)13-6-7-16-18-13)11-4-5-14(19-3)12(15)8-11/h4-10,17H,1-3H3,(H,16,18).
What are the key properties of 1-(3-bromo-4-methoxyphenyl)-N-[1-(1H-pyrazol-5-yl)ethyl]ethanamine?
1-(3-bromo-4-methoxyphenyl)-N-[1-(1H-pyrazol-5-yl)ethyl]ethanamine has a molecular weight of 324.22 g/mol, XLogP of 3.59, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-4-methoxyphenyl)-N-[1-(1H-pyrazol-5-yl)ethyl]ethanamine is sourced from PubChem (CID 54881812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).