3-bromo-4-(4-hydroxy-4-methylazepan-1-yl)benzaldehyde

C14H18BrNO2 — CID 114062251

IUPAC3-bromo-4-(4-hydroxy-4-methylazepan-1-yl)benzaldehyde
SMILESCC1(O)CCCN(c2ccc(C=O)cc2Br)CC1
InChIInChI=1S/C14H18BrNO2/c1-14(18)5-2-7-16(8-6-14)13-4-3-11(10-17)9-12(13)15/h3-4,9-10,18H,2,5-8H2,1H3
InChIKeyUCCMXMOTFGBNDI-UHFFFAOYSA-N
MW312.21 g/mol
LogP3.00
Rot. Bonds2

About 3-bromo-4-(4-hydroxy-4-methylazepan-1-yl)benzaldehyde

3-bromo-4-(4-hydroxy-4-methylazepan-1-yl)benzaldehyde (PubChem CID 114062251) has the molecular formula C14H18BrNO2 and a molecular weight of 312.21 g/mol. Its IUPAC name is 3-bromo-4-(4-hydroxy-4-methylazepan-1-yl)benzaldehyde.

Molecular Properties

Compound Name3-bromo-4-(4-hydroxy-4-methylazepan-1-yl)benzaldehyde
PubChem CID114062251
Molecular FormulaC14H18BrNO2
Molecular Weight312.21 g/mol
Exact Mass311.05
IUPAC Name3-bromo-4-(4-hydroxy-4-methylazepan-1-yl)benzaldehyde
SMILESCC1(O)CCCN(c2ccc(C=O)cc2Br)CC1
InChIInChI=1S/C14H18BrNO2/c1-14(18)5-2-7-16(8-6-14)13-4-3-11(10-17)9-12(13)15/h3-4,9-10,18H,2,5-8H2,1H3
InChIKeyUCCMXMOTFGBNDI-UHFFFAOYSA-N
XLogP3.00
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.21
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-hydroxy-3-(4-hydroxy-4-methylpiperidin-1-yl)benzaldehyde
CID 166087383
3-bromo-N'-hydroxy-4-(4-hydroxy-4-methylazepan-1-yl)benzenecarboximidamide
CID 107404742
1-[2-bromo-4-[(1S)-1-hydroxyethyl]phenyl]-4-methylpiperidin-4-ol
CID 81103130
3-bromo-4-(4-propylazepan-1-yl)benzaldehyde
CID 114062220
5-bromo-6-(4-hydroxy-4-methylazepan-1-yl)-1H-indole-2,3-dione
CID 107404952
3-bromo-4-(3-hydroxyazetidin-1-yl)benzaldehyde
CID 127007256
1-(4-amino-2-iodophenyl)-4-methylazepan-4-ol
CID 107403607
2-(4-hydroxy-4-methylazepan-1-yl)-5-nitrobenzoic acid
CID 107404909
2-bromo-N'-hydroxy-6-(4-hydroxy-4-methylazepan-1-yl)benzenecarboximidamide
CID 107404768
2-(4-hydroxy-4-methylazepan-1-yl)-5-methylbenzenecarbothioamide
CID 107929385
3-methyl-4-pyrrolidin-1-ylbenzaldehyde
CID 3144104
ethyl 5-amino-2-(4-hydroxy-4-methylazepan-1-yl)benzoate
CID 107407268

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-(4-hydroxy-4-methylazepan-1-yl)benzaldehyde?
The IUPAC name of 3-bromo-4-(4-hydroxy-4-methylazepan-1-yl)benzaldehyde (CID 114062251) is 3-bromo-4-(4-hydroxy-4-methylazepan-1-yl)benzaldehyde.
What is the SMILES notation for 3-bromo-4-(4-hydroxy-4-methylazepan-1-yl)benzaldehyde?
The canonical SMILES for 3-bromo-4-(4-hydroxy-4-methylazepan-1-yl)benzaldehyde is CC1(O)CCCN(c2ccc(C=O)cc2Br)CC1.
What is the InChIKey of 3-bromo-4-(4-hydroxy-4-methylazepan-1-yl)benzaldehyde?
The InChIKey is UCCMXMOTFGBNDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrNO2/c1-14(18)5-2-7-16(8-6-14)13-4-3-11(10-17)9-12(13)15/h3-4,9-10,18H,2,5-8H2,1H3.
What are the key properties of 3-bromo-4-(4-hydroxy-4-methylazepan-1-yl)benzaldehyde?
3-bromo-4-(4-hydroxy-4-methylazepan-1-yl)benzaldehyde has a molecular weight of 312.21 g/mol, XLogP of 3.00, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-(4-hydroxy-4-methylazepan-1-yl)benzaldehyde is sourced from PubChem (CID 114062251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).