4-[benzyl(bromo)amino]-2,6-dimethylbenzaldehyde

C16H16BrNO — CID 166904568

IUPAC4-[benzyl(bromo)amino]-2,6-dimethylbenzaldehyde
SMILESCc1cc(N(Br)Cc2ccccc2)cc(C)c1C=O
InChIInChI=1S/C16H16BrNO/c1-12-8-15(9-13(2)16(12)11-19)18(17)10-14-6-4-3-5-7-14/h3-9,11H,10H2,1-2H3
InChIKeyMUILMJHAZPBCGJ-UHFFFAOYSA-N
MW318.21 g/mol
LogP4.43
Rot. Bonds4

About 4-[benzyl(bromo)amino]-2,6-dimethylbenzaldehyde

4-[benzyl(bromo)amino]-2,6-dimethylbenzaldehyde (PubChem CID 166904568) has the molecular formula C16H16BrNO and a molecular weight of 318.21 g/mol. Its IUPAC name is 4-[benzyl(bromo)amino]-2,6-dimethylbenzaldehyde.

Molecular Properties

Compound Name4-[benzyl(bromo)amino]-2,6-dimethylbenzaldehyde
PubChem CID166904568
Molecular FormulaC16H16BrNO
Molecular Weight318.21 g/mol
Exact Mass317.04
IUPAC Name4-[benzyl(bromo)amino]-2,6-dimethylbenzaldehyde
SMILESCc1cc(N(Br)Cc2ccccc2)cc(C)c1C=O
InChIInChI=1S/C16H16BrNO/c1-12-8-15(9-13(2)16(12)11-19)18(17)10-14-6-4-3-5-7-14/h3-9,11H,10H2,1-2H3
InChIKeyMUILMJHAZPBCGJ-UHFFFAOYSA-N
XLogP4.43
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.21
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[benzyl(bromo)amino]-2,6-dimethylbenzaldehyde?
The IUPAC name of 4-[benzyl(bromo)amino]-2,6-dimethylbenzaldehyde (CID 166904568) is 4-[benzyl(bromo)amino]-2,6-dimethylbenzaldehyde.
What is the SMILES notation for 4-[benzyl(bromo)amino]-2,6-dimethylbenzaldehyde?
The canonical SMILES for 4-[benzyl(bromo)amino]-2,6-dimethylbenzaldehyde is Cc1cc(N(Br)Cc2ccccc2)cc(C)c1C=O.
What is the InChIKey of 4-[benzyl(bromo)amino]-2,6-dimethylbenzaldehyde?
The InChIKey is MUILMJHAZPBCGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrNO/c1-12-8-15(9-13(2)16(12)11-19)18(17)10-14-6-4-3-5-7-14/h3-9,11H,10H2,1-2H3.
What are the key properties of 4-[benzyl(bromo)amino]-2,6-dimethylbenzaldehyde?
4-[benzyl(bromo)amino]-2,6-dimethylbenzaldehyde has a molecular weight of 318.21 g/mol, XLogP of 4.43, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[benzyl(bromo)amino]-2,6-dimethylbenzaldehyde is sourced from PubChem (CID 166904568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).