2-[4-bromo-2-[(2-methoxyethylamino)methyl]-6-methylphenoxy]cyclopentan-1-ol

C16H24BrNO3 — CID 115961778

IUPAC2-[4-bromo-2-[(2-methoxyethylamino)methyl]-6-methylphenoxy]cyclopentan-1-ol
SMILESCOCCNCc1cc(Br)cc(C)c1OC1CCCC1O
InChIInChI=1S/C16H24BrNO3/c1-11-8-13(17)9-12(10-18-6-7-20-2)16(11)21-15-5-3-4-14(15)19/h8-9,14-15,18-19H,3-7,10H2,1-2H3
InChIKeyPXMVWMATXSQSKH-UHFFFAOYSA-N
MW358.28 g/mol
LogP2.79
Rot. Bonds7

About 2-[4-bromo-2-[(2-methoxyethylamino)methyl]-6-methylphenoxy]cyclopentan-1-ol

2-[4-bromo-2-[(2-methoxyethylamino)methyl]-6-methylphenoxy]cyclopentan-1-ol (PubChem CID 115961778) has the molecular formula C16H24BrNO3 and a molecular weight of 358.28 g/mol. Its IUPAC name is 2-[4-bromo-2-[(2-methoxyethylamino)methyl]-6-methylphenoxy]cyclopentan-1-ol.

Molecular Properties

Compound Name2-[4-bromo-2-[(2-methoxyethylamino)methyl]-6-methylphenoxy]cyclopentan-1-ol
PubChem CID115961778
Molecular FormulaC16H24BrNO3
Molecular Weight358.28 g/mol
Exact Mass357.09
IUPAC Name2-[4-bromo-2-[(2-methoxyethylamino)methyl]-6-methylphenoxy]cyclopentan-1-ol
SMILESCOCCNCc1cc(Br)cc(C)c1OC1CCCC1O
InChIInChI=1S/C16H24BrNO3/c1-11-8-13(17)9-12(10-18-6-7-20-2)16(11)21-15-5-3-4-14(15)19/h8-9,14-15,18-19H,3-7,10H2,1-2H3
InChIKeyPXMVWMATXSQSKH-UHFFFAOYSA-N
XLogP2.79
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.28
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[4-bromo-2-methyl-6-(methylaminomethyl)phenoxy]cyclohexan-1-ol
CID 112620098
2-[4-bromo-2-methyl-6-(methylaminomethyl)phenoxy]cycloheptan-1-ol
CID 115961027
2-[4-bromo-2-[(cyclopropylamino)methyl]-6-methylphenoxy]cyclopentan-1-ol
CID 115961626
N-[[5-bromo-3-methyl-2-(oxan-3-yloxy)phenyl]methyl]-2-methoxyethanamine
CID 107134537
2-[2-[(2-methoxyethylamino)methyl]-4-methylphenoxy]cyclopentan-1-ol
CID 63324546
N-[[5-bromo-2-(3-methoxypropoxy)-3-methylphenyl]methyl]-2-methoxyethanamine
CID 115961748
N-[[5-bromo-2-(2,2-difluoroethoxy)-3-methylphenyl]methyl]-2-methoxyethanamine
CID 112620536
N-[(5-bromo-3-methyl-2-pentan-3-yloxyphenyl)methyl]-2-methoxyethanamine
CID 115961744
N-[[5-bromo-3-methyl-2-(2-methylidenebutoxy)phenyl]methyl]-2-methoxyethanamine
CID 115961747
N-[[5-bromo-2-[(E)-3-chloro-2-methylprop-2-enoxy]-3-methylphenyl]methyl]-2-methoxyethanamine
CID 106437113
N-[(5-bromo-3-methyl-2-pent-3-ynoxyphenyl)methyl]-2-methoxyethanamine
CID 104805545
2-[4-bromo-2-(propylaminomethyl)phenoxy]cyclopentan-1-ol
CID 60881988

Frequently Asked Questions

What is the IUPAC name of 2-[4-bromo-2-[(2-methoxyethylamino)methyl]-6-methylphenoxy]cyclopentan-1-ol?
The IUPAC name of 2-[4-bromo-2-[(2-methoxyethylamino)methyl]-6-methylphenoxy]cyclopentan-1-ol (CID 115961778) is 2-[4-bromo-2-[(2-methoxyethylamino)methyl]-6-methylphenoxy]cyclopentan-1-ol.
What is the SMILES notation for 2-[4-bromo-2-[(2-methoxyethylamino)methyl]-6-methylphenoxy]cyclopentan-1-ol?
The canonical SMILES for 2-[4-bromo-2-[(2-methoxyethylamino)methyl]-6-methylphenoxy]cyclopentan-1-ol is COCCNCc1cc(Br)cc(C)c1OC1CCCC1O.
What is the InChIKey of 2-[4-bromo-2-[(2-methoxyethylamino)methyl]-6-methylphenoxy]cyclopentan-1-ol?
The InChIKey is PXMVWMATXSQSKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24BrNO3/c1-11-8-13(17)9-12(10-18-6-7-20-2)16(11)21-15-5-3-4-14(15)19/h8-9,14-15,18-19H,3-7,10H2,1-2H3.
What are the key properties of 2-[4-bromo-2-[(2-methoxyethylamino)methyl]-6-methylphenoxy]cyclopentan-1-ol?
2-[4-bromo-2-[(2-methoxyethylamino)methyl]-6-methylphenoxy]cyclopentan-1-ol has a molecular weight of 358.28 g/mol, XLogP of 2.79, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-bromo-2-[(2-methoxyethylamino)methyl]-6-methylphenoxy]cyclopentan-1-ol is sourced from PubChem (CID 115961778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).