2-bromo-6-[(4-propan-2-ylazepan-1-yl)methyl]phenol

C16H24BrNO — CID 82981234

IUPAC2-bromo-6-[(4-propan-2-ylazepan-1-yl)methyl]phenol
SMILESCC(C)C1CCCN(Cc2cccc(Br)c2O)CC1
InChIInChI=1S/C16H24BrNO/c1-12(2)13-6-4-9-18(10-8-13)11-14-5-3-7-15(17)16(14)19/h3,5,7,12-13,19H,4,6,8-11H2,1-2H3
InChIKeyASFFYUNTYMRTOE-UHFFFAOYSA-N
MW326.28 g/mol
LogP4.41
Rot. Bonds3

About 2-bromo-6-[(4-propan-2-ylazepan-1-yl)methyl]phenol

2-bromo-6-[(4-propan-2-ylazepan-1-yl)methyl]phenol (PubChem CID 82981234) has the molecular formula C16H24BrNO and a molecular weight of 326.28 g/mol. Its IUPAC name is 2-bromo-6-[(4-propan-2-ylazepan-1-yl)methyl]phenol.

Molecular Properties

Compound Name2-bromo-6-[(4-propan-2-ylazepan-1-yl)methyl]phenol
PubChem CID82981234
Molecular FormulaC16H24BrNO
Molecular Weight326.28 g/mol
Exact Mass325.10
IUPAC Name2-bromo-6-[(4-propan-2-ylazepan-1-yl)methyl]phenol
SMILESCC(C)C1CCCN(Cc2cccc(Br)c2O)CC1
InChIInChI=1S/C16H24BrNO/c1-12(2)13-6-4-9-18(10-8-13)11-14-5-3-7-15(17)16(14)19/h3,5,7,12-13,19H,4,6,8-11H2,1-2H3
InChIKeyASFFYUNTYMRTOE-UHFFFAOYSA-N
XLogP4.41
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.28
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Analyze 2-bromo-6-[(4-propan-2-ylazepan-1-yl)methyl]phenol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-bromo-6-(pyrrolidin-1-ylmethyl)phenol
CID 78916446
2-bromo-6-[(4-ethylpiperazin-1-yl)methyl]phenol
CID 82974919
2-bromo-6-[(4-tert-butylpiperidin-1-yl)methyl]phenol
CID 82986532
1-[4-[(3-bromo-2-hydroxyphenyl)methyl]-1,4-diazepan-1-yl]ethanone
CID 82986155
4-fluoro-2-[(4-propan-2-ylazepan-1-yl)methyl]phenol
CID 107701911
1-[(3-bromo-2-propan-2-yloxyphenyl)methyl]pyrrolidine
CID 171396270
1-[(2-bromo-4-fluorophenyl)methyl]-4-propan-2-ylpiperidine
CID 103501620
2-bromo-6-[[2-[(dimethylamino)methyl]pyrrolidin-1-yl]methyl]phenol
CID 82979557
2-bromo-6-[(1-cyclopropylethylamino)methyl]phenol
CID 61390496
2-methoxy-6-[[4-[(1S)-1-(4-methylpiperazin-1-yl)ethyl]piperidin-1-yl]methyl]phenol
CID 95135561
2-[(3-aminopiperidin-1-yl)methyl]-6-ethoxyphenol
CID 61296269
[4-fluoro-2-[(4-propan-2-ylazepan-1-yl)methyl]phenyl]methanamine
CID 64763360

Frequently Asked Questions

What is the IUPAC name of 2-bromo-6-[(4-propan-2-ylazepan-1-yl)methyl]phenol?
The IUPAC name of 2-bromo-6-[(4-propan-2-ylazepan-1-yl)methyl]phenol (CID 82981234) is 2-bromo-6-[(4-propan-2-ylazepan-1-yl)methyl]phenol.
What is the SMILES notation for 2-bromo-6-[(4-propan-2-ylazepan-1-yl)methyl]phenol?
The canonical SMILES for 2-bromo-6-[(4-propan-2-ylazepan-1-yl)methyl]phenol is CC(C)C1CCCN(Cc2cccc(Br)c2O)CC1.
What is the InChIKey of 2-bromo-6-[(4-propan-2-ylazepan-1-yl)methyl]phenol?
The InChIKey is ASFFYUNTYMRTOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24BrNO/c1-12(2)13-6-4-9-18(10-8-13)11-14-5-3-7-15(17)16(14)19/h3,5,7,12-13,19H,4,6,8-11H2,1-2H3.
What are the key properties of 2-bromo-6-[(4-propan-2-ylazepan-1-yl)methyl]phenol?
2-bromo-6-[(4-propan-2-ylazepan-1-yl)methyl]phenol has a molecular weight of 326.28 g/mol, XLogP of 4.41, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-6-[(4-propan-2-ylazepan-1-yl)methyl]phenol is sourced from PubChem (CID 82981234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).