3-[[(5-bromo-2-prop-2-ynoxyphenyl)methylamino]methyl]cyclopentan-1-ol

C16H20BrNO2 — CID 103270843

IUPAC3-[[(5-bromo-2-prop-2-ynoxyphenyl)methylamino]methyl]cyclopentan-1-ol
SMILESC#CCOc1ccc(Br)cc1CNCC1CCC(O)C1
InChIInChI=1S/C16H20BrNO2/c1-2-7-20-16-6-4-14(17)9-13(16)11-18-10-12-3-5-15(19)8-12/h1,4,6,9,12,15,18-19H,3,5,7-8,10-11H2
InChIKeyJBEIHWOVHSHWEO-UHFFFAOYSA-N
MW338.25 g/mol
LogP2.71
Rot. Bonds6

About 3-[[(5-bromo-2-prop-2-ynoxyphenyl)methylamino]methyl]cyclopentan-1-ol

3-[[(5-bromo-2-prop-2-ynoxyphenyl)methylamino]methyl]cyclopentan-1-ol (PubChem CID 103270843) has the molecular formula C16H20BrNO2 and a molecular weight of 338.25 g/mol. Its IUPAC name is 3-[[(5-bromo-2-prop-2-ynoxyphenyl)methylamino]methyl]cyclopentan-1-ol.

Molecular Properties

Compound Name3-[[(5-bromo-2-prop-2-ynoxyphenyl)methylamino]methyl]cyclopentan-1-ol
PubChem CID103270843
Molecular FormulaC16H20BrNO2
Molecular Weight338.25 g/mol
Exact Mass337.07
IUPAC Name3-[[(5-bromo-2-prop-2-ynoxyphenyl)methylamino]methyl]cyclopentan-1-ol
SMILESC#CCOc1ccc(Br)cc1CNCC1CCC(O)C1
InChIInChI=1S/C16H20BrNO2/c1-2-7-20-16-6-4-14(17)9-13(16)11-18-10-12-3-5-15(19)8-12/h1,4,6,9,12,15,18-19H,3,5,7-8,10-11H2
InChIKeyJBEIHWOVHSHWEO-UHFFFAOYSA-N
XLogP2.71
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.25
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[[(5-bromo-2-prop-2-ynoxyphenyl)methylamino]methyl]cyclohexan-1-ol
CID 64927044
3-[[(2-prop-2-ynoxyphenyl)methylamino]methyl]cyclohexan-1-ol
CID 103699782
2-bromo-N-[(5-bromo-2-prop-2-ynoxyphenyl)methyl]prop-2-en-1-amine
CID 113232314
4-[[(5-bromo-2-methoxyphenyl)methylamino]methyl]cyclohexan-1-ol
CID 106126796
3-[[(2-prop-2-ynoxyphenyl)methylamino]methyl]cyclobutan-1-ol
CID 66004348
N-[(5-bromo-2-prop-2-ynoxyphenyl)methyl]cyclobutanamine
CID 62415523
6-[(5-bromo-2-prop-2-ynoxyphenyl)methylamino]hexan-1-ol
CID 103924218
4-[(5-bromo-2-prop-2-ynoxyphenyl)methylamino]-N-cyclopropylbutanamide
CID 119111453
3-[(5-bromo-2-prop-2-ynoxyphenyl)methylamino]-1,1-difluoropropan-2-ol
CID 103731414
N-[(5-bromo-2-prop-2-ynoxyphenyl)methyl]-1,1-dicyclopropylmethanamine
CID 60781492
1-[(5-bromo-2-prop-2-ynoxyphenyl)methylamino]-2-methylpropan-2-ol
CID 63934354
1-[[(5-bromo-2-prop-2-ynoxyphenyl)methylamino]methyl]-N,N-dimethylcyclobutan-1-amine
CID 105414636

Frequently Asked Questions

What is the IUPAC name of 3-[[(5-bromo-2-prop-2-ynoxyphenyl)methylamino]methyl]cyclopentan-1-ol?
The IUPAC name of 3-[[(5-bromo-2-prop-2-ynoxyphenyl)methylamino]methyl]cyclopentan-1-ol (CID 103270843) is 3-[[(5-bromo-2-prop-2-ynoxyphenyl)methylamino]methyl]cyclopentan-1-ol.
What is the SMILES notation for 3-[[(5-bromo-2-prop-2-ynoxyphenyl)methylamino]methyl]cyclopentan-1-ol?
The canonical SMILES for 3-[[(5-bromo-2-prop-2-ynoxyphenyl)methylamino]methyl]cyclopentan-1-ol is C#CCOc1ccc(Br)cc1CNCC1CCC(O)C1.
What is the InChIKey of 3-[[(5-bromo-2-prop-2-ynoxyphenyl)methylamino]methyl]cyclopentan-1-ol?
The InChIKey is JBEIHWOVHSHWEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BrNO2/c1-2-7-20-16-6-4-14(17)9-13(16)11-18-10-12-3-5-15(19)8-12/h1,4,6,9,12,15,18-19H,3,5,7-8,10-11H2.
What are the key properties of 3-[[(5-bromo-2-prop-2-ynoxyphenyl)methylamino]methyl]cyclopentan-1-ol?
3-[[(5-bromo-2-prop-2-ynoxyphenyl)methylamino]methyl]cyclopentan-1-ol has a molecular weight of 338.25 g/mol, XLogP of 2.71, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(5-bromo-2-prop-2-ynoxyphenyl)methylamino]methyl]cyclopentan-1-ol is sourced from PubChem (CID 103270843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).