N-[[1-[(2-bromophenyl)methyl]pyrrol-2-yl]methyl]-2-methoxyethanamine

C15H19BrN2O — CID 66403032

IUPACN-[[1-[(2-bromophenyl)methyl]pyrrol-2-yl]methyl]-2-methoxyethanamine
SMILESCOCCNCc1cccn1Cc1ccccc1Br
InChIInChI=1S/C15H19BrN2O/c1-19-10-8-17-11-14-6-4-9-18(14)12-13-5-2-3-7-15(13)16/h2-7,9,17H,8,10-12H2,1H3
InChIKeyFRHHEZCBLFZQRF-UHFFFAOYSA-N
MW323.23 g/mol
LogP3.03
Rot. Bonds7

About N-[[1-[(2-bromophenyl)methyl]pyrrol-2-yl]methyl]-2-methoxyethanamine

N-[[1-[(2-bromophenyl)methyl]pyrrol-2-yl]methyl]-2-methoxyethanamine (PubChem CID 66403032) has the molecular formula C15H19BrN2O and a molecular weight of 323.23 g/mol. Its IUPAC name is N-[[1-[(2-bromophenyl)methyl]pyrrol-2-yl]methyl]-2-methoxyethanamine.

Molecular Properties

Compound NameN-[[1-[(2-bromophenyl)methyl]pyrrol-2-yl]methyl]-2-methoxyethanamine
PubChem CID66403032
Molecular FormulaC15H19BrN2O
Molecular Weight323.23 g/mol
Exact Mass322.07
IUPAC NameN-[[1-[(2-bromophenyl)methyl]pyrrol-2-yl]methyl]-2-methoxyethanamine
SMILESCOCCNCc1cccn1Cc1ccccc1Br
InChIInChI=1S/C15H19BrN2O/c1-19-10-8-17-11-14-6-4-9-18(14)12-13-5-2-3-7-15(13)16/h2-7,9,17H,8,10-12H2,1H3
InChIKeyFRHHEZCBLFZQRF-UHFFFAOYSA-N
XLogP3.03
TPSA26.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.23
LogP ≤ 53.03
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

2-methoxy-N-[[1-[(2-nitrophenyl)methyl]pyrrol-2-yl]methyl]ethanamine
CID 66402631
N-[[1-[(2-bromophenyl)methyl]pyrrol-2-yl]methyl]-2-methylpropan-1-amine
CID 66402822
N-[[1-[(2-bromophenyl)methyl]pyrrol-2-yl]methyl]propan-2-amine
CID 66403749
N-[[1-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]pyrrol-2-yl]methyl]-2-methoxyethanamine
CID 66401466
2-methoxy-N-[[1-[2-(2-methoxyethoxy)ethyl]pyrrol-2-yl]methyl]ethanamine
CID 66401871
N-[[1-[(1-ethylimidazol-2-yl)methyl]pyrrol-2-yl]methyl]-2-methoxyethanamine
CID 66402830
N-[[1-(3,3-dimethylbutyl)pyrrol-2-yl]methyl]-2-methoxyethanamine
CID 66401868
2-methoxy-N-[[1-(phenylmethoxymethyl)pyrrol-2-yl]methyl]ethanamine
CID 102940113
N-[[1-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]pyrrol-2-yl]methyl]-2-methoxyethanamine
CID 66403219
N-[[1-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]pyrrol-2-yl]methyl]-2-methoxyethanamine
CID 66402832
3-[2-[(2-methoxyethylamino)methyl]pyrrol-1-yl]propanamide
CID 66402058
2-[2-[(2-methoxyethylamino)methyl]pyrrol-1-yl]-N,N-dimethylacetamide
CID 66402644

Frequently Asked Questions

What is the IUPAC name of N-[[1-[(2-bromophenyl)methyl]pyrrol-2-yl]methyl]-2-methoxyethanamine?
The IUPAC name of N-[[1-[(2-bromophenyl)methyl]pyrrol-2-yl]methyl]-2-methoxyethanamine (CID 66403032) is N-[[1-[(2-bromophenyl)methyl]pyrrol-2-yl]methyl]-2-methoxyethanamine.
What is the SMILES notation for N-[[1-[(2-bromophenyl)methyl]pyrrol-2-yl]methyl]-2-methoxyethanamine?
The canonical SMILES for N-[[1-[(2-bromophenyl)methyl]pyrrol-2-yl]methyl]-2-methoxyethanamine is COCCNCc1cccn1Cc1ccccc1Br.
What is the InChIKey of N-[[1-[(2-bromophenyl)methyl]pyrrol-2-yl]methyl]-2-methoxyethanamine?
The InChIKey is FRHHEZCBLFZQRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrN2O/c1-19-10-8-17-11-14-6-4-9-18(14)12-13-5-2-3-7-15(13)16/h2-7,9,17H,8,10-12H2,1H3.
What are the key properties of N-[[1-[(2-bromophenyl)methyl]pyrrol-2-yl]methyl]-2-methoxyethanamine?
N-[[1-[(2-bromophenyl)methyl]pyrrol-2-yl]methyl]-2-methoxyethanamine has a molecular weight of 323.23 g/mol, XLogP of 3.03, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[(2-bromophenyl)methyl]pyrrol-2-yl]methyl]-2-methoxyethanamine is sourced from PubChem (CID 66403032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).