1-[1-[2-(4-bromophenoxy)ethyl]pyrrol-3-yl]-2-methylpropan-1-amine

C16H21BrN2O — CID 79096865

IUPAC1-[1-[2-(4-bromophenoxy)ethyl]pyrrol-3-yl]-2-methylpropan-1-amine
SMILESCC(C)C(N)c1ccn(CCOc2ccc(Br)cc2)c1
InChIInChI=1S/C16H21BrN2O/c1-12(2)16(18)13-7-8-19(11-13)9-10-20-15-5-3-14(17)4-6-15/h3-8,11-12,16H,9-10,18H2,1-2H3
InChIKeyCBJUYYSRIMAQKI-UHFFFAOYSA-N
MW337.26 g/mol
LogP3.99
Rot. Bonds6

About 1-[1-[2-(4-bromophenoxy)ethyl]pyrrol-3-yl]-2-methylpropan-1-amine

1-[1-[2-(4-bromophenoxy)ethyl]pyrrol-3-yl]-2-methylpropan-1-amine (PubChem CID 79096865) has the molecular formula C16H21BrN2O and a molecular weight of 337.26 g/mol. Its IUPAC name is 1-[1-[2-(4-bromophenoxy)ethyl]pyrrol-3-yl]-2-methylpropan-1-amine.

Molecular Properties

Compound Name1-[1-[2-(4-bromophenoxy)ethyl]pyrrol-3-yl]-2-methylpropan-1-amine
PubChem CID79096865
Molecular FormulaC16H21BrN2O
Molecular Weight337.26 g/mol
Exact Mass336.08
IUPAC Name1-[1-[2-(4-bromophenoxy)ethyl]pyrrol-3-yl]-2-methylpropan-1-amine
SMILESCC(C)C(N)c1ccn(CCOc2ccc(Br)cc2)c1
InChIInChI=1S/C16H21BrN2O/c1-12(2)16(18)13-7-8-19(11-13)9-10-20-15-5-3-14(17)4-6-15/h3-8,11-12,16H,9-10,18H2,1-2H3
InChIKeyCBJUYYSRIMAQKI-UHFFFAOYSA-N
XLogP3.99
TPSA40.18 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.26
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[1-[2-(4-bromophenoxy)ethyl]pyrrol-3-yl]methanamine
CID 66408844
2-[1-[2-(4-bromophenoxy)ethyl]pyrrol-3-yl]ethanamine
CID 66406852
1-[2-(4-bromophenoxy)ethyl]-3,4-dimethylpyrrole
CID 114273362
1-[1-(2-phenoxyethyl)pyrrol-3-yl]propan-1-amine
CID 79105842
1-[1-[2-(dimethylamino)ethyl]pyrrol-3-yl]-2-methylpropan-1-amine
CID 79097031
1-[1-(methoxymethyl)pyrrol-3-yl]-2-methylpropan-1-amine
CID 79097964
1-[1-[2-(4-bromophenoxy)ethyl]pyrrol-2-yl]propan-2-amine
CID 66405263
1-[1-[2-(4-bromophenoxy)ethyl]imidazol-2-yl]propan-2-amine
CID 63095826
4-[3-(1-amino-2-methylpropyl)pyrrol-1-yl]-2,2-dimethylbutanenitrile
CID 79097038
1-[1-(2-methoxyethyl)pyrrol-3-yl]-2-methylpropan-1-ol
CID 79097770
1-[1-[2-[(2-methylpropan-2-yl)oxy]ethyl]pyrrol-3-yl]ethanamine
CID 112591094
(1R)-1-[4-[2-(4-bromophenoxy)ethoxy]phenyl]propan-1-amine
CID 63367661

Frequently Asked Questions

What is the IUPAC name of 1-[1-[2-(4-bromophenoxy)ethyl]pyrrol-3-yl]-2-methylpropan-1-amine?
The IUPAC name of 1-[1-[2-(4-bromophenoxy)ethyl]pyrrol-3-yl]-2-methylpropan-1-amine (CID 79096865) is 1-[1-[2-(4-bromophenoxy)ethyl]pyrrol-3-yl]-2-methylpropan-1-amine.
What is the SMILES notation for 1-[1-[2-(4-bromophenoxy)ethyl]pyrrol-3-yl]-2-methylpropan-1-amine?
The canonical SMILES for 1-[1-[2-(4-bromophenoxy)ethyl]pyrrol-3-yl]-2-methylpropan-1-amine is CC(C)C(N)c1ccn(CCOc2ccc(Br)cc2)c1.
What is the InChIKey of 1-[1-[2-(4-bromophenoxy)ethyl]pyrrol-3-yl]-2-methylpropan-1-amine?
The InChIKey is CBJUYYSRIMAQKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrN2O/c1-12(2)16(18)13-7-8-19(11-13)9-10-20-15-5-3-14(17)4-6-15/h3-8,11-12,16H,9-10,18H2,1-2H3.
What are the key properties of 1-[1-[2-(4-bromophenoxy)ethyl]pyrrol-3-yl]-2-methylpropan-1-amine?
1-[1-[2-(4-bromophenoxy)ethyl]pyrrol-3-yl]-2-methylpropan-1-amine has a molecular weight of 337.26 g/mol, XLogP of 3.99, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[2-(4-bromophenoxy)ethyl]pyrrol-3-yl]-2-methylpropan-1-amine is sourced from PubChem (CID 79096865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).