4-bromo-2-[1-(4-ethylazepan-1-yl)ethyl]phenol

C16H24BrNO — CID 82981102

IUPAC4-bromo-2-[1-(4-ethylazepan-1-yl)ethyl]phenol
SMILESCCC1CCCN(C(C)c2cc(Br)ccc2O)CC1
InChIInChI=1S/C16H24BrNO/c1-3-13-5-4-9-18(10-8-13)12(2)15-11-14(17)6-7-16(15)19/h6-7,11-13,19H,3-5,8-10H2,1-2H3
InChIKeyKEIAQKLKQMSCHP-UHFFFAOYSA-N
MW326.28 g/mol
LogP4.73
Rot. Bonds3

About 4-bromo-2-[1-(4-ethylazepan-1-yl)ethyl]phenol

4-bromo-2-[1-(4-ethylazepan-1-yl)ethyl]phenol (PubChem CID 82981102) has the molecular formula C16H24BrNO and a molecular weight of 326.28 g/mol. Its IUPAC name is 4-bromo-2-[1-(4-ethylazepan-1-yl)ethyl]phenol.

Molecular Properties

Compound Name4-bromo-2-[1-(4-ethylazepan-1-yl)ethyl]phenol
PubChem CID82981102
Molecular FormulaC16H24BrNO
Molecular Weight326.28 g/mol
Exact Mass325.10
IUPAC Name4-bromo-2-[1-(4-ethylazepan-1-yl)ethyl]phenol
SMILESCCC1CCCN(C(C)c2cc(Br)ccc2O)CC1
InChIInChI=1S/C16H24BrNO/c1-3-13-5-4-9-18(10-8-13)12(2)15-11-14(17)6-7-16(15)19/h6-7,11-13,19H,3-5,8-10H2,1-2H3
InChIKeyKEIAQKLKQMSCHP-UHFFFAOYSA-N
XLogP4.73
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 ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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4-bromo-2-[1-(4-cyclopentylpiperazin-1-yl)ethyl]phenol
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2-[1-(3-ethylpyrrolidin-1-yl)ethyl]-4-fluorophenol
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4-methyl-2-[1-[4-(methylaminomethyl)piperidin-1-yl]ethyl]phenol
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2-[1-[2-(aminomethyl)pyrrolidin-1-yl]propyl]-4-bromophenol
CID 113284186
N-[[1-[1-(4-bromo-2-chlorophenyl)ethyl]piperidin-4-yl]methyl]ethanamine
CID 82778922
(4-bromo-2-hydroxyphenyl)-(4-ethylpiperidin-1-yl)methanone
CID 47436089
4-bromo-2-[1-(2,2,6,6-tetramethylmorpholin-4-yl)ethyl]phenol
CID 102746762
1-[5-bromo-2-(3-ethylpiperidin-1-yl)phenyl]ethanamine
CID 82972274

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[1-(4-ethylazepan-1-yl)ethyl]phenol?
The IUPAC name of 4-bromo-2-[1-(4-ethylazepan-1-yl)ethyl]phenol (CID 82981102) is 4-bromo-2-[1-(4-ethylazepan-1-yl)ethyl]phenol.
What is the SMILES notation for 4-bromo-2-[1-(4-ethylazepan-1-yl)ethyl]phenol?
The canonical SMILES for 4-bromo-2-[1-(4-ethylazepan-1-yl)ethyl]phenol is CCC1CCCN(C(C)c2cc(Br)ccc2O)CC1.
What is the InChIKey of 4-bromo-2-[1-(4-ethylazepan-1-yl)ethyl]phenol?
The InChIKey is KEIAQKLKQMSCHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24BrNO/c1-3-13-5-4-9-18(10-8-13)12(2)15-11-14(17)6-7-16(15)19/h6-7,11-13,19H,3-5,8-10H2,1-2H3.
What are the key properties of 4-bromo-2-[1-(4-ethylazepan-1-yl)ethyl]phenol?
4-bromo-2-[1-(4-ethylazepan-1-yl)ethyl]phenol has a molecular weight of 326.28 g/mol, XLogP of 4.73, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[1-(4-ethylazepan-1-yl)ethyl]phenol is sourced from PubChem (CID 82981102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).