2-[(3-bromo-4-methoxyphenyl)methylidene]-N-propylbutan-1-amine

C15H22BrNO — CID 79328867

IUPAC2-[(3-bromo-4-methoxyphenyl)methylidene]-N-propylbutan-1-amine
SMILESCCCNCC(=Cc1ccc(OC)c(Br)c1)CC
InChIInChI=1S/C15H22BrNO/c1-4-8-17-11-12(5-2)9-13-6-7-15(18-3)14(16)10-13/h6-7,9-10,17H,4-5,8,11H2,1-3H3
InChIKeyIXSUEIRDESLAFD-UHFFFAOYSA-N
MW312.25 g/mol
LogP4.25
Rot. Bonds7

About 2-[(3-bromo-4-methoxyphenyl)methylidene]-N-propylbutan-1-amine

2-[(3-bromo-4-methoxyphenyl)methylidene]-N-propylbutan-1-amine (PubChem CID 79328867) has the molecular formula C15H22BrNO and a molecular weight of 312.25 g/mol. Its IUPAC name is 2-[(3-bromo-4-methoxyphenyl)methylidene]-N-propylbutan-1-amine.

Molecular Properties

Compound Name2-[(3-bromo-4-methoxyphenyl)methylidene]-N-propylbutan-1-amine
PubChem CID79328867
Molecular FormulaC15H22BrNO
Molecular Weight312.25 g/mol
Exact Mass311.09
IUPAC Name2-[(3-bromo-4-methoxyphenyl)methylidene]-N-propylbutan-1-amine
SMILESCCCNCC(=Cc1ccc(OC)c(Br)c1)CC
InChIInChI=1S/C15H22BrNO/c1-4-8-17-11-12(5-2)9-13-6-7-15(18-3)14(16)10-13/h6-7,9-10,17H,4-5,8,11H2,1-3H3
InChIKeyIXSUEIRDESLAFD-UHFFFAOYSA-N
XLogP4.25
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.25
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[(4-bromo-3-methylphenyl)methylidene]-N-propylbutan-1-amine
CID 79329444
2-[(4-ethoxy-3-methoxyphenyl)methylidene]-N-(2-methoxyethyl)butan-1-amine
CID 79341727
2-[(3,4-dimethoxyphenyl)methylidene]-N-(2-methylpropyl)butan-1-amine
CID 79329371
2-[(4-ethylphenyl)methylidene]-N-propylbutan-1-amine
CID 79329321
2-[(3,5-dibromo-2-methoxyphenyl)methylidene]-N-propylbutan-1-amine
CID 79330453
2-[(4-methoxy-3-methylphenyl)methylidene]-N-methylbutan-1-amine
CID 79330304
1-(3-bromo-4-methoxyphenyl)-3-(propylamino)propan-2-one
CID 116562954
N-ethyl-2-[(3-methoxy-4-prop-2-enoxyphenyl)methylidene]butan-1-amine
CID 79329986
3-(3-ethoxy-4-methoxyphenyl)-2-methyl-N-propylprop-2-en-1-amine
CID 79341431
(2E)-2-[(3-bromofuran-2-yl)methylidene]-N-propylbutan-1-amine
CID 106889685
3-(3-bromo-4-methoxyphenyl)-2-methyl-N-propan-2-ylprop-2-en-1-amine
CID 79340521
(2E)-2-[(2-methylquinolin-6-yl)methylidene]-N-propylbutan-1-amine
CID 105379764

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromo-4-methoxyphenyl)methylidene]-N-propylbutan-1-amine?
The IUPAC name of 2-[(3-bromo-4-methoxyphenyl)methylidene]-N-propylbutan-1-amine (CID 79328867) is 2-[(3-bromo-4-methoxyphenyl)methylidene]-N-propylbutan-1-amine.
What is the SMILES notation for 2-[(3-bromo-4-methoxyphenyl)methylidene]-N-propylbutan-1-amine?
The canonical SMILES for 2-[(3-bromo-4-methoxyphenyl)methylidene]-N-propylbutan-1-amine is CCCNCC(=Cc1ccc(OC)c(Br)c1)CC.
What is the InChIKey of 2-[(3-bromo-4-methoxyphenyl)methylidene]-N-propylbutan-1-amine?
The InChIKey is IXSUEIRDESLAFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BrNO/c1-4-8-17-11-12(5-2)9-13-6-7-15(18-3)14(16)10-13/h6-7,9-10,17H,4-5,8,11H2,1-3H3.
What are the key properties of 2-[(3-bromo-4-methoxyphenyl)methylidene]-N-propylbutan-1-amine?
2-[(3-bromo-4-methoxyphenyl)methylidene]-N-propylbutan-1-amine has a molecular weight of 312.25 g/mol, XLogP of 4.25, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromo-4-methoxyphenyl)methylidene]-N-propylbutan-1-amine is sourced from PubChem (CID 79328867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).