N-[1-[1-[2-(4-bromophenoxy)ethyl]pyrazol-4-yl]ethyl]propan-1-amine

C16H22BrN3O — CID 62732152

IUPACN-[1-[1-[2-(4-bromophenoxy)ethyl]pyrazol-4-yl]ethyl]propan-1-amine
SMILESCCCNC(C)c1cnn(CCOc2ccc(Br)cc2)c1
InChIInChI=1S/C16H22BrN3O/c1-3-8-18-13(2)14-11-19-20(12-14)9-10-21-16-6-4-15(17)5-7-16/h4-7,11-13,18H,3,8-10H2,1-2H3
InChIKeyGWVIDIDKRFZHTJ-UHFFFAOYSA-N
MW352.28 g/mol
LogP3.79
Rot. Bonds8

About N-[1-[1-[2-(4-bromophenoxy)ethyl]pyrazol-4-yl]ethyl]propan-1-amine

N-[1-[1-[2-(4-bromophenoxy)ethyl]pyrazol-4-yl]ethyl]propan-1-amine (PubChem CID 62732152) has the molecular formula C16H22BrN3O and a molecular weight of 352.28 g/mol. Its IUPAC name is N-[1-[1-[2-(4-bromophenoxy)ethyl]pyrazol-4-yl]ethyl]propan-1-amine.

Molecular Properties

Compound NameN-[1-[1-[2-(4-bromophenoxy)ethyl]pyrazol-4-yl]ethyl]propan-1-amine
PubChem CID62732152
Molecular FormulaC16H22BrN3O
Molecular Weight352.28 g/mol
Exact Mass351.09
IUPAC NameN-[1-[1-[2-(4-bromophenoxy)ethyl]pyrazol-4-yl]ethyl]propan-1-amine
SMILESCCCNC(C)c1cnn(CCOc2ccc(Br)cc2)c1
InChIInChI=1S/C16H22BrN3O/c1-3-8-18-13(2)14-11-19-20(12-14)9-10-21-16-6-4-15(17)5-7-16/h4-7,11-13,18H,3,8-10H2,1-2H3
InChIKeyGWVIDIDKRFZHTJ-UHFFFAOYSA-N
XLogP3.79
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.28
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1-[1-(3-methylbutyl)pyrazol-4-yl]ethyl]propan-1-amine
CID 62731248
N-[1-[1-(3,3-dimethylbutyl)pyrazol-4-yl]ethyl]propan-1-amine
CID 55109172
1-[1-[2-(4-bromophenoxy)ethyl]pyrazol-4-yl]propan-1-one
CID 62728210
N-[1-[1-[(3-bromophenyl)methyl]pyrazol-4-yl]ethyl]propan-1-amine
CID 62732148
(1S)-1-(4-bromophenyl)-N-[2-(4-methylpyrazol-1-yl)ethyl]ethanamine
CID 97073564
N,N-dimethyl-3-[4-[1-(propylamino)ethyl]pyrazol-1-yl]propan-1-amine
CID 114265888
1-[1-(2-phenoxyethyl)pyrazol-4-yl]ethanamine
CID 114265871
1-[2-(4-bromophenoxy)ethyl]pyrazole
CID 46739423
4-bromo-1-[2-(4-fluorophenoxy)ethyl]pyrazole
CID 60588401
1-[1-(2-butoxyethyl)pyrazol-4-yl]-N-methylethanamine
CID 62731777
3-butoxy-N-[1-(1-ethylpyrazol-4-yl)ethyl]propan-1-amine
CID 115704376
N-[2-(4-bromophenoxy)ethyl]-1-(4-methyl-1,2,4-triazol-3-yl)ethanamine
CID 62117710

Frequently Asked Questions

What is the IUPAC name of N-[1-[1-[2-(4-bromophenoxy)ethyl]pyrazol-4-yl]ethyl]propan-1-amine?
The IUPAC name of N-[1-[1-[2-(4-bromophenoxy)ethyl]pyrazol-4-yl]ethyl]propan-1-amine (CID 62732152) is N-[1-[1-[2-(4-bromophenoxy)ethyl]pyrazol-4-yl]ethyl]propan-1-amine.
What is the SMILES notation for N-[1-[1-[2-(4-bromophenoxy)ethyl]pyrazol-4-yl]ethyl]propan-1-amine?
The canonical SMILES for N-[1-[1-[2-(4-bromophenoxy)ethyl]pyrazol-4-yl]ethyl]propan-1-amine is CCCNC(C)c1cnn(CCOc2ccc(Br)cc2)c1.
What is the InChIKey of N-[1-[1-[2-(4-bromophenoxy)ethyl]pyrazol-4-yl]ethyl]propan-1-amine?
The InChIKey is GWVIDIDKRFZHTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrN3O/c1-3-8-18-13(2)14-11-19-20(12-14)9-10-21-16-6-4-15(17)5-7-16/h4-7,11-13,18H,3,8-10H2,1-2H3.
What are the key properties of N-[1-[1-[2-(4-bromophenoxy)ethyl]pyrazol-4-yl]ethyl]propan-1-amine?
N-[1-[1-[2-(4-bromophenoxy)ethyl]pyrazol-4-yl]ethyl]propan-1-amine has a molecular weight of 352.28 g/mol, XLogP of 3.79, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[1-[2-(4-bromophenoxy)ethyl]pyrazol-4-yl]ethyl]propan-1-amine is sourced from PubChem (CID 62732152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).