2-[(5-bromo-2-methoxyphenyl)methylamino]acetaldehyde

C10H12BrNO2 — CID 115222898

IUPAC2-[(5-bromo-2-methoxyphenyl)methylamino]acetaldehyde
SMILESCOc1ccc(Br)cc1CNCC=O
InChIInChI=1S/C10H12BrNO2/c1-14-10-3-2-9(11)6-8(10)7-12-4-5-13/h2-3,5-6,12H,4,7H2,1H3
InChIKeyBTTRWTXOMMBYOT-UHFFFAOYSA-N
MW258.11 g/mol
LogP1.75
Rot. Bonds5

About 2-[(5-bromo-2-methoxyphenyl)methylamino]acetaldehyde

2-[(5-bromo-2-methoxyphenyl)methylamino]acetaldehyde (PubChem CID 115222898) has the molecular formula C10H12BrNO2 and a molecular weight of 258.11 g/mol. Its IUPAC name is 2-[(5-bromo-2-methoxyphenyl)methylamino]acetaldehyde.

Molecular Properties

Compound Name2-[(5-bromo-2-methoxyphenyl)methylamino]acetaldehyde
PubChem CID115222898
Molecular FormulaC10H12BrNO2
Molecular Weight258.11 g/mol
Exact Mass257.01
IUPAC Name2-[(5-bromo-2-methoxyphenyl)methylamino]acetaldehyde
SMILESCOc1ccc(Br)cc1CNCC=O
InChIInChI=1S/C10H12BrNO2/c1-14-10-3-2-9(11)6-8(10)7-12-4-5-13/h2-3,5-6,12H,4,7H2,1H3
InChIKeyBTTRWTXOMMBYOT-UHFFFAOYSA-N
XLogP1.75
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.11
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(5-bromo-2-methoxyphenyl)-N-(bromomethyl)methanamine
CID 115261862
2-[(5-chloro-2-methoxyphenyl)methylamino]acetaldehyde
CID 115222884
N'-[(5-bromo-2-methoxyphenyl)methyl]-N-methylmethanediamine
CID 115226819
N'-[(5-bromo-2-methoxyphenyl)methyl]-N-ethylethane-1,2-diamine
CID 115205817
2-[(5-bromo-2-methoxyphenyl)methylamino]ethylurea
CID 83111448
(E)-N-[(5-bromo-2-methoxyphenyl)methyl]pent-3-en-1-amine
CID 115629087
4-bromo-N-[(5-bromo-2-methoxyphenyl)methyl]butan-1-amine
CID 106844843
N-[(5-bromo-2-methoxyphenyl)methyl]-1-(3-bromophenyl)methanamine
CID 61400743
methyl N-[(5-bromo-2-methoxyphenyl)methyl]carbamate
CID 110780679
N-[(5-bromo-2-methoxyphenyl)methyl]-4-chlorobutan-1-amine
CID 106844337
N-[(5-bromo-2-methoxyphenyl)methyl]-2-[(R)-tert-butylsulfinyl]ethanamine
CID 95770871
4-bromo-N-[(5-bromo-2-methoxyphenyl)methyl]-2-ethylaniline
CID 81291722

Frequently Asked Questions

What is the IUPAC name of 2-[(5-bromo-2-methoxyphenyl)methylamino]acetaldehyde?
The IUPAC name of 2-[(5-bromo-2-methoxyphenyl)methylamino]acetaldehyde (CID 115222898) is 2-[(5-bromo-2-methoxyphenyl)methylamino]acetaldehyde.
What is the SMILES notation for 2-[(5-bromo-2-methoxyphenyl)methylamino]acetaldehyde?
The canonical SMILES for 2-[(5-bromo-2-methoxyphenyl)methylamino]acetaldehyde is COc1ccc(Br)cc1CNCC=O.
What is the InChIKey of 2-[(5-bromo-2-methoxyphenyl)methylamino]acetaldehyde?
The InChIKey is BTTRWTXOMMBYOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BrNO2/c1-14-10-3-2-9(11)6-8(10)7-12-4-5-13/h2-3,5-6,12H,4,7H2,1H3.
What are the key properties of 2-[(5-bromo-2-methoxyphenyl)methylamino]acetaldehyde?
2-[(5-bromo-2-methoxyphenyl)methylamino]acetaldehyde has a molecular weight of 258.11 g/mol, XLogP of 1.75, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-bromo-2-methoxyphenyl)methylamino]acetaldehyde is sourced from PubChem (CID 115222898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).