N-[[1-[(3-bromophenyl)methyl]pyrrol-3-yl]methyl]-2-methoxyethanamine

C15H19BrN2O — CID 66404821

IUPACN-[[1-[(3-bromophenyl)methyl]pyrrol-3-yl]methyl]-2-methoxyethanamine
SMILESCOCCNCc1ccn(Cc2cccc(Br)c2)c1
InChIInChI=1S/C15H19BrN2O/c1-19-8-6-17-10-14-5-7-18(12-14)11-13-3-2-4-15(16)9-13/h2-5,7,9,12,17H,6,8,10-11H2,1H3
InChIKeyOZDBJAJJJYAPAW-UHFFFAOYSA-N
MW323.23 g/mol
LogP3.03
Rot. Bonds7

About N-[[1-[(3-bromophenyl)methyl]pyrrol-3-yl]methyl]-2-methoxyethanamine

N-[[1-[(3-bromophenyl)methyl]pyrrol-3-yl]methyl]-2-methoxyethanamine (PubChem CID 66404821) has the molecular formula C15H19BrN2O and a molecular weight of 323.23 g/mol. Its IUPAC name is N-[[1-[(3-bromophenyl)methyl]pyrrol-3-yl]methyl]-2-methoxyethanamine.

Molecular Properties

Compound NameN-[[1-[(3-bromophenyl)methyl]pyrrol-3-yl]methyl]-2-methoxyethanamine
PubChem CID66404821
Molecular FormulaC15H19BrN2O
Molecular Weight323.23 g/mol
Exact Mass322.07
IUPAC NameN-[[1-[(3-bromophenyl)methyl]pyrrol-3-yl]methyl]-2-methoxyethanamine
SMILESCOCCNCc1ccn(Cc2cccc(Br)c2)c1
InChIInChI=1S/C15H19BrN2O/c1-19-8-6-17-10-14-5-7-18(12-14)11-13-3-2-4-15(16)9-13/h2-5,7,9,12,17H,6,8,10-11H2,1H3
InChIKeyOZDBJAJJJYAPAW-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

N-[[1-[(3-bromophenyl)methyl]pyrrol-3-yl]methyl]propan-1-amine
CID 66406962
N-[[1-[(3-bromo-4-fluorophenyl)methyl]pyrrol-3-yl]methyl]-2-methoxyethanamine
CID 66405427
2-methoxy-N-[[1-[(5-methyl-3-pyridinyl)methyl]pyrrol-3-yl]methyl]ethanamine
CID 102878015
2-methoxy-N-[[1-(thiophen-2-ylmethyl)pyrrol-3-yl]methyl]ethanamine
CID 66407049
2-methoxy-N-[[1-(3-methoxypropyl)pyrrol-3-yl]methyl]ethanamine
CID 66404198
N-[(3-bromophenyl)methyl]-2-(3-methoxypropoxy)ethanamine
CID 103178728
N-[[3-[(3-bromophenyl)methoxy]phenyl]methyl]-2-methoxyethanamine
CID 63057256
N-[[4-[(3-bromophenyl)methoxy]phenyl]methyl]-2-methoxyethanamine
CID 63063568
2-methoxy-N-[[1-[(1-methylpyrazol-3-yl)methyl]pyrrol-3-yl]methyl]ethanamine
CID 82870189
2-methoxy-N-[[1-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrol-3-yl]methyl]ethanamine
CID 66404206
N-[[1-[(2,5-dimethylpyrazol-3-yl)methyl]pyrrol-3-yl]methyl]-2-methoxyethanamine
CID 66406638
N-[(1-butylpyrrol-3-yl)methyl]-2-methoxyethanamine
CID 66406021

Frequently Asked Questions

What is the IUPAC name of N-[[1-[(3-bromophenyl)methyl]pyrrol-3-yl]methyl]-2-methoxyethanamine?
The IUPAC name of N-[[1-[(3-bromophenyl)methyl]pyrrol-3-yl]methyl]-2-methoxyethanamine (CID 66404821) is N-[[1-[(3-bromophenyl)methyl]pyrrol-3-yl]methyl]-2-methoxyethanamine.
What is the SMILES notation for N-[[1-[(3-bromophenyl)methyl]pyrrol-3-yl]methyl]-2-methoxyethanamine?
The canonical SMILES for N-[[1-[(3-bromophenyl)methyl]pyrrol-3-yl]methyl]-2-methoxyethanamine is COCCNCc1ccn(Cc2cccc(Br)c2)c1.
What is the InChIKey of N-[[1-[(3-bromophenyl)methyl]pyrrol-3-yl]methyl]-2-methoxyethanamine?
The InChIKey is OZDBJAJJJYAPAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrN2O/c1-19-8-6-17-10-14-5-7-18(12-14)11-13-3-2-4-15(16)9-13/h2-5,7,9,12,17H,6,8,10-11H2,1H3.
What are the key properties of N-[[1-[(3-bromophenyl)methyl]pyrrol-3-yl]methyl]-2-methoxyethanamine?
N-[[1-[(3-bromophenyl)methyl]pyrrol-3-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-[(3-bromophenyl)methyl]pyrrol-3-yl]methyl]-2-methoxyethanamine is sourced from PubChem (CID 66404821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).