N-[2-(3-bromophenoxy)ethyl]pyrrol-1-amine

C12H13BrN2O — CID 79101261

IUPACN-[2-(3-bromophenoxy)ethyl]pyrrol-1-amine
SMILESBrc1cccc(OCCNn2cccc2)c1
InChIInChI=1S/C12H13BrN2O/c13-11-4-3-5-12(10-11)16-9-6-14-15-7-1-2-8-15/h1-5,7-8,10,14H,6,9H2
InChIKeyDTQKJIOUSLYQDH-UHFFFAOYSA-N
MW281.15 g/mol
LogP2.87
Rot. Bonds5

About N-[2-(3-bromophenoxy)ethyl]pyrrol-1-amine

N-[2-(3-bromophenoxy)ethyl]pyrrol-1-amine (PubChem CID 79101261) has the molecular formula C12H13BrN2O and a molecular weight of 281.15 g/mol. Its IUPAC name is N-[2-(3-bromophenoxy)ethyl]pyrrol-1-amine.

Molecular Properties

Compound NameN-[2-(3-bromophenoxy)ethyl]pyrrol-1-amine
PubChem CID79101261
Molecular FormulaC12H13BrN2O
Molecular Weight281.15 g/mol
Exact Mass280.02
IUPAC NameN-[2-(3-bromophenoxy)ethyl]pyrrol-1-amine
SMILESBrc1cccc(OCCNn2cccc2)c1
InChIInChI=1S/C12H13BrN2O/c13-11-4-3-5-12(10-11)16-9-6-14-15-7-1-2-8-15/h1-5,7-8,10,14H,6,9H2
InChIKeyDTQKJIOUSLYQDH-UHFFFAOYSA-N
XLogP2.87
TPSA26.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.15
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(1R)-N-[2-(3-bromophenoxy)ethyl]-1-(3-bromophenyl)ethanamine
CID 81381208
N-[2-(3-bromophenoxy)ethyl]morpholin-4-amine
CID 83021921
1-N'-[2-(3-bromophenoxy)ethyl]ethane-1,1-diamine
CID 163538279
3-(3-bromophenoxy)-N-propan-2-ylpropan-1-amine
CID 29015667
2-(3-bromophenoxy)-N-(dicyclopropylmethyl)ethanamine
CID 55024241
N-[2-(3-bromophenoxy)ethyl]-4-tert-butylaniline
CID 63490147
N-[2-(3-bromophenoxy)ethyl]-2,6-dimethylpiperidin-1-amine
CID 83021328
4-bromo-N-[2-(3-bromophenoxy)ethyl]butan-1-amine
CID 106844841
1-[4-[3-(3-bromophenoxy)propoxy]phenyl]pyrrole
CID 122177772
3-(3-bromophenoxy)propylcarbamic acid
CID 69086482
(1S)-N-[2-(3-bromophenoxy)ethyl]-1-(2-chlorophenyl)ethanamine
CID 81378313
3-[2-(3-bromophenoxy)ethylamino]-2-methylbutan-1-ol
CID 113484809

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-bromophenoxy)ethyl]pyrrol-1-amine?
The IUPAC name of N-[2-(3-bromophenoxy)ethyl]pyrrol-1-amine (CID 79101261) is N-[2-(3-bromophenoxy)ethyl]pyrrol-1-amine.
What is the SMILES notation for N-[2-(3-bromophenoxy)ethyl]pyrrol-1-amine?
The canonical SMILES for N-[2-(3-bromophenoxy)ethyl]pyrrol-1-amine is Brc1cccc(OCCNn2cccc2)c1.
What is the InChIKey of N-[2-(3-bromophenoxy)ethyl]pyrrol-1-amine?
The InChIKey is DTQKJIOUSLYQDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrN2O/c13-11-4-3-5-12(10-11)16-9-6-14-15-7-1-2-8-15/h1-5,7-8,10,14H,6,9H2.
What are the key properties of N-[2-(3-bromophenoxy)ethyl]pyrrol-1-amine?
N-[2-(3-bromophenoxy)ethyl]pyrrol-1-amine has a molecular weight of 281.15 g/mol, XLogP of 2.87, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-bromophenoxy)ethyl]pyrrol-1-amine is sourced from PubChem (CID 79101261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).