4-bromo-2-[butan-2-yl(butyl)amino]benzaldehyde

C15H22BrNO — CID 63534451

IUPAC4-bromo-2-[butan-2-yl(butyl)amino]benzaldehyde
SMILESCCCCN(c1cc(Br)ccc1C=O)C(C)CC
InChIInChI=1S/C15H22BrNO/c1-4-6-9-17(12(3)5-2)15-10-14(16)8-7-13(15)11-18/h7-8,10-12H,4-6,9H2,1-3H3
InChIKeyVJYMIVTWWQTYHA-UHFFFAOYSA-N
MW312.25 g/mol
LogP4.67
Rot. Bonds7

About 4-bromo-2-[butan-2-yl(butyl)amino]benzaldehyde

4-bromo-2-[butan-2-yl(butyl)amino]benzaldehyde (PubChem CID 63534451) has the molecular formula C15H22BrNO and a molecular weight of 312.25 g/mol. Its IUPAC name is 4-bromo-2-[butan-2-yl(butyl)amino]benzaldehyde.

Molecular Properties

Compound Name4-bromo-2-[butan-2-yl(butyl)amino]benzaldehyde
PubChem CID63534451
Molecular FormulaC15H22BrNO
Molecular Weight312.25 g/mol
Exact Mass311.09
IUPAC Name4-bromo-2-[butan-2-yl(butyl)amino]benzaldehyde
SMILESCCCCN(c1cc(Br)ccc1C=O)C(C)CC
InChIInChI=1S/C15H22BrNO/c1-4-6-9-17(12(3)5-2)15-10-14(16)8-7-13(15)11-18/h7-8,10-12H,4-6,9H2,1-3H3
InChIKeyVJYMIVTWWQTYHA-UHFFFAOYSA-N
XLogP4.67
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.25
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[butan-2-yl(butyl)amino]benzaldehyde
CID 55004885
4-bromo-2-[butan-2-yl(butyl)amino]-N'-hydroxybenzenecarboximidamide
CID 114903993
5-bromo-2-[butan-2-yl(butyl)amino]benzenecarbothioamide
CID 114891578
2-[bis(2-methylpropyl)amino]-4-bromobenzaldehyde
CID 63534448
4-bromo-2-[methyl(3-methylbutyl)amino]benzaldehyde
CID 61428831
4-bromo-2-[3-(dimethylamino)propyl-methylamino]benzaldehyde
CID 63695237
2-bromo-1-N-butan-2-yl-1-N-butylbenzene-1,4-diamine
CID 63406245
4-bromo-2-[2-(dimethylamino)ethyl-methylamino]benzaldehyde
CID 63695233
4-[(1R)-1-aminoethyl]-2-bromo-N-butan-2-yl-N-butylaniline
CID 78944493
2-(5-bromo-2-formyl-N-propylanilino)-N-methylacetamide
CID 54984775
4-bromo-2-[cyclopentyl(ethyl)amino]benzaldehyde
CID 43541309
4-bromo-2-(N-ethyl-4-methylanilino)benzaldehyde
CID 63536652

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[butan-2-yl(butyl)amino]benzaldehyde?
The IUPAC name of 4-bromo-2-[butan-2-yl(butyl)amino]benzaldehyde (CID 63534451) is 4-bromo-2-[butan-2-yl(butyl)amino]benzaldehyde.
What is the SMILES notation for 4-bromo-2-[butan-2-yl(butyl)amino]benzaldehyde?
The canonical SMILES for 4-bromo-2-[butan-2-yl(butyl)amino]benzaldehyde is CCCCN(c1cc(Br)ccc1C=O)C(C)CC.
What is the InChIKey of 4-bromo-2-[butan-2-yl(butyl)amino]benzaldehyde?
The InChIKey is VJYMIVTWWQTYHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BrNO/c1-4-6-9-17(12(3)5-2)15-10-14(16)8-7-13(15)11-18/h7-8,10-12H,4-6,9H2,1-3H3.
What are the key properties of 4-bromo-2-[butan-2-yl(butyl)amino]benzaldehyde?
4-bromo-2-[butan-2-yl(butyl)amino]benzaldehyde has a molecular weight of 312.25 g/mol, XLogP of 4.67, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[butan-2-yl(butyl)amino]benzaldehyde is sourced from PubChem (CID 63534451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).