2-[bis(2-methylpropyl)amino]-4-bromobenzaldehyde

C15H22BrNO — CID 63534448

IUPAC2-[bis(2-methylpropyl)amino]-4-bromobenzaldehyde
SMILESCC(C)CN(CC(C)C)c1cc(Br)ccc1C=O
InChIInChI=1S/C15H22BrNO/c1-11(2)8-17(9-12(3)4)15-7-14(16)6-5-13(15)10-18/h5-7,10-12H,8-9H2,1-4H3
InChIKeyICMUGWNHCWZYAY-UHFFFAOYSA-N
MW312.25 g/mol
LogP4.38
Rot. Bonds6

About 2-[bis(2-methylpropyl)amino]-4-bromobenzaldehyde

2-[bis(2-methylpropyl)amino]-4-bromobenzaldehyde (PubChem CID 63534448) has the molecular formula C15H22BrNO and a molecular weight of 312.25 g/mol. Its IUPAC name is 2-[bis(2-methylpropyl)amino]-4-bromobenzaldehyde.

Molecular Properties

Compound Name2-[bis(2-methylpropyl)amino]-4-bromobenzaldehyde
PubChem CID63534448
Molecular FormulaC15H22BrNO
Molecular Weight312.25 g/mol
Exact Mass311.09
IUPAC Name2-[bis(2-methylpropyl)amino]-4-bromobenzaldehyde
SMILESCC(C)CN(CC(C)C)c1cc(Br)ccc1C=O
InChIInChI=1S/C15H22BrNO/c1-11(2)8-17(9-12(3)4)15-7-14(16)6-5-13(15)10-18/h5-7,10-12H,8-9H2,1-4H3
InChIKeyICMUGWNHCWZYAY-UHFFFAOYSA-N
XLogP4.38
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.25
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[bis(2-methylpropyl)amino]-4-bromobenzaldehyde?
The IUPAC name of 2-[bis(2-methylpropyl)amino]-4-bromobenzaldehyde (CID 63534448) is 2-[bis(2-methylpropyl)amino]-4-bromobenzaldehyde.
What is the SMILES notation for 2-[bis(2-methylpropyl)amino]-4-bromobenzaldehyde?
The canonical SMILES for 2-[bis(2-methylpropyl)amino]-4-bromobenzaldehyde is CC(C)CN(CC(C)C)c1cc(Br)ccc1C=O.
What is the InChIKey of 2-[bis(2-methylpropyl)amino]-4-bromobenzaldehyde?
The InChIKey is ICMUGWNHCWZYAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BrNO/c1-11(2)8-17(9-12(3)4)15-7-14(16)6-5-13(15)10-18/h5-7,10-12H,8-9H2,1-4H3.
What are the key properties of 2-[bis(2-methylpropyl)amino]-4-bromobenzaldehyde?
2-[bis(2-methylpropyl)amino]-4-bromobenzaldehyde has a molecular weight of 312.25 g/mol, XLogP of 4.38, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bis(2-methylpropyl)amino]-4-bromobenzaldehyde is sourced from PubChem (CID 63534448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).