5-bromo-2-methoxybenzaldehyde;N-[(5-bromo-2-methoxyphenyl)methyl]prop-2-yn-1-amine;prop-2-yn-1-amine

C22H24Br2N2O3 — CID 159732304

IUPAC5-bromo-2-methoxybenzaldehyde;N-[(5-bromo-2-methoxyphenyl)methyl]prop-2-yn-1-amine;prop-2-yn-1-amine
SMILESC#CCN.C#CCNCc1cc(Br)ccc1OC.COc1ccc(Br)cc1C=O
InChIInChI=1S/C11H12BrNO.C8H7BrO2.C3H5N/c1-3-6-13-8-9-7-10(12)4-5-11(9)14-2;1-11-8-3-2-7(9)4-6(8)5-10;1-2-3-4/h1,4-5,7,13H,6,8H2,2H3;2-5H,1H3;1H,3-4H2
InChIKeyNBJMAZSFWRRCGL-UHFFFAOYSA-N
MW524.25 g/mol
LogP4.03
Rot. Bonds6

About 5-bromo-2-methoxybenzaldehyde;N-[(5-bromo-2-methoxyphenyl)methyl]prop-2-yn-1-amine;prop-2-yn-1-amine

5-bromo-2-methoxybenzaldehyde;N-[(5-bromo-2-methoxyphenyl)methyl]prop-2-yn-1-amine;prop-2-yn-1-amine (PubChem CID 159732304) has the molecular formula C22H24Br2N2O3 and a molecular weight of 524.25 g/mol. Its IUPAC name is 5-bromo-2-methoxybenzaldehyde;N-[(5-bromo-2-methoxyphenyl)methyl]prop-2-yn-1-amine;prop-2-yn-1-amine.

Molecular Properties

Compound Name5-bromo-2-methoxybenzaldehyde;N-[(5-bromo-2-methoxyphenyl)methyl]prop-2-yn-1-amine;prop-2-yn-1-amine
PubChem CID159732304
Molecular FormulaC22H24Br2N2O3
Molecular Weight524.25 g/mol
Exact Mass522.02
IUPAC Name5-bromo-2-methoxybenzaldehyde;N-[(5-bromo-2-methoxyphenyl)methyl]prop-2-yn-1-amine;prop-2-yn-1-amine
SMILESC#CCN.C#CCNCc1cc(Br)ccc1OC.COc1ccc(Br)cc1C=O
InChIInChI=1S/C11H12BrNO.C8H7BrO2.C3H5N/c1-3-6-13-8-9-7-10(12)4-5-11(9)14-2;1-11-8-3-2-7(9)4-6(8)5-10;1-2-3-4/h1,4-5,7,13H,6,8H2,2H3;2-5H,1H3;1H,3-4H2
InChIKeyNBJMAZSFWRRCGL-UHFFFAOYSA-N
XLogP4.03
TPSA73.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.25
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[(5-bromo-2-methoxyphenyl)methylamino]acetaldehyde
CID 115222898
1-(5-bromo-2-methoxyphenyl)-N-(bromomethyl)methanamine
CID 115261862
N'-[(5-bromo-2-methoxyphenyl)methyl]-N-methylmethanediamine
CID 115226819
3-N-[(5-bromo-2-methoxyphenyl)methyl]propane-1,2,3-triamine
CID 115119678
5-(4-bromo-2-ethylphenyl)-2-methoxybenzaldehyde
CID 141489674
2-(4-bromo-2-formylphenoxy)-N-prop-2-ynylacetamide
CID 9006975
N'-[(5-bromo-2-methoxyphenyl)methyl]-N-ethylethane-1,2-diamine
CID 115205817
2-[(5-bromo-2-methoxyphenyl)methylamino]ethylurea
CID 83111448
N'-[(5-bromo-2-methoxyphenyl)methyl]-2-methylbutane-1,4-diamine
CID 115203177
N-[(5-bromo-2-methoxyphenyl)methyl]-1-(2-chlorophenyl)methanamine;hydrochloride
CID 17289791
(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

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-methoxybenzaldehyde;N-[(5-bromo-2-methoxyphenyl)methyl]prop-2-yn-1-amine;prop-2-yn-1-amine?
The IUPAC name of 5-bromo-2-methoxybenzaldehyde;N-[(5-bromo-2-methoxyphenyl)methyl]prop-2-yn-1-amine;prop-2-yn-1-amine (CID 159732304) is 5-bromo-2-methoxybenzaldehyde;N-[(5-bromo-2-methoxyphenyl)methyl]prop-2-yn-1-amine;prop-2-yn-1-amine.
What is the SMILES notation for 5-bromo-2-methoxybenzaldehyde;N-[(5-bromo-2-methoxyphenyl)methyl]prop-2-yn-1-amine;prop-2-yn-1-amine?
The canonical SMILES for 5-bromo-2-methoxybenzaldehyde;N-[(5-bromo-2-methoxyphenyl)methyl]prop-2-yn-1-amine;prop-2-yn-1-amine is C#CCN.C#CCNCc1cc(Br)ccc1OC.COc1ccc(Br)cc1C=O.
What is the InChIKey of 5-bromo-2-methoxybenzaldehyde;N-[(5-bromo-2-methoxyphenyl)methyl]prop-2-yn-1-amine;prop-2-yn-1-amine?
The InChIKey is NBJMAZSFWRRCGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrNO.C8H7BrO2.C3H5N/c1-3-6-13-8-9-7-10(12)4-5-11(9)14-2;1-11-8-3-2-7(9)4-6(8)5-10;1-2-3-4/h1,4-5,7,13H,6,8H2,2H3;2-5H,1H3;1H,3-4H2.
What are the key properties of 5-bromo-2-methoxybenzaldehyde;N-[(5-bromo-2-methoxyphenyl)methyl]prop-2-yn-1-amine;prop-2-yn-1-amine?
5-bromo-2-methoxybenzaldehyde;N-[(5-bromo-2-methoxyphenyl)methyl]prop-2-yn-1-amine;prop-2-yn-1-amine has a molecular weight of 524.25 g/mol, XLogP of 4.03, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-methoxybenzaldehyde;N-[(5-bromo-2-methoxyphenyl)methyl]prop-2-yn-1-amine;prop-2-yn-1-amine is sourced from PubChem (CID 159732304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).