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

C17H22BrNO2 — CID 64927044

IUPAC2-[[(5-bromo-2-prop-2-ynoxyphenyl)methylamino]methyl]cyclohexan-1-ol
SMILESC#CCOc1ccc(Br)cc1CNCC1CCCCC1O
InChIInChI=1S/C17H22BrNO2/c1-2-9-21-17-8-7-15(18)10-14(17)12-19-11-13-5-3-4-6-16(13)20/h1,7-8,10,13,16,19-20H,3-6,9,11-12H2
InChIKeySMLABBLNKYDMCF-UHFFFAOYSA-N
MW352.27 g/mol
LogP3.10
Rot. Bonds6

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

2-[[(5-bromo-2-prop-2-ynoxyphenyl)methylamino]methyl]cyclohexan-1-ol (PubChem CID 64927044) has the molecular formula C17H22BrNO2 and a molecular weight of 352.27 g/mol. Its IUPAC name is 2-[[(5-bromo-2-prop-2-ynoxyphenyl)methylamino]methyl]cyclohexan-1-ol.

Molecular Properties

Compound Name2-[[(5-bromo-2-prop-2-ynoxyphenyl)methylamino]methyl]cyclohexan-1-ol
PubChem CID64927044
Molecular FormulaC17H22BrNO2
Molecular Weight352.27 g/mol
Exact Mass351.08
IUPAC Name2-[[(5-bromo-2-prop-2-ynoxyphenyl)methylamino]methyl]cyclohexan-1-ol
SMILESC#CCOc1ccc(Br)cc1CNCC1CCCCC1O
InChIInChI=1S/C17H22BrNO2/c1-2-9-21-17-8-7-15(18)10-14(17)12-19-11-13-5-3-4-6-16(13)20/h1,7-8,10,13,16,19-20H,3-6,9,11-12H2
InChIKeySMLABBLNKYDMCF-UHFFFAOYSA-N
XLogP3.10
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.27
LogP ≤ 53.10
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-propoxyphenyl)methylamino]methyl]cyclohexan-1-ol
CID 64929093
3-[[(5-bromo-2-prop-2-ynoxyphenyl)methylamino]methyl]cyclopentan-1-ol
CID 103270843
N-[(5-bromo-2-prop-2-ynoxyphenyl)methyl]cyclobutanamine
CID 62415523
2-bromo-N-[(5-bromo-2-prop-2-ynoxyphenyl)methyl]prop-2-en-1-amine
CID 113232314
1-[[(5-bromo-2-prop-2-ynoxyphenyl)methylamino]methyl]-N,N-dimethylcyclobutan-1-amine
CID 105414636
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
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]-2,2-dimethylcyclopentan-1-amine
CID 79861454
1-(5-bromo-2-prop-2-ynoxyphenyl)-N-[(5-methyl-1,3-thiazol-2-yl)methyl]methanamine
CID 103700599

Frequently Asked Questions

What is the IUPAC name of 2-[[(5-bromo-2-prop-2-ynoxyphenyl)methylamino]methyl]cyclohexan-1-ol?
The IUPAC name of 2-[[(5-bromo-2-prop-2-ynoxyphenyl)methylamino]methyl]cyclohexan-1-ol (CID 64927044) is 2-[[(5-bromo-2-prop-2-ynoxyphenyl)methylamino]methyl]cyclohexan-1-ol.
What is the SMILES notation for 2-[[(5-bromo-2-prop-2-ynoxyphenyl)methylamino]methyl]cyclohexan-1-ol?
The canonical SMILES for 2-[[(5-bromo-2-prop-2-ynoxyphenyl)methylamino]methyl]cyclohexan-1-ol is C#CCOc1ccc(Br)cc1CNCC1CCCCC1O.
What is the InChIKey of 2-[[(5-bromo-2-prop-2-ynoxyphenyl)methylamino]methyl]cyclohexan-1-ol?
The InChIKey is SMLABBLNKYDMCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22BrNO2/c1-2-9-21-17-8-7-15(18)10-14(17)12-19-11-13-5-3-4-6-16(13)20/h1,7-8,10,13,16,19-20H,3-6,9,11-12H2.
What are the key properties of 2-[[(5-bromo-2-prop-2-ynoxyphenyl)methylamino]methyl]cyclohexan-1-ol?
2-[[(5-bromo-2-prop-2-ynoxyphenyl)methylamino]methyl]cyclohexan-1-ol has a molecular weight of 352.27 g/mol, XLogP of 3.10, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(5-bromo-2-prop-2-ynoxyphenyl)methylamino]methyl]cyclohexan-1-ol is sourced from PubChem (CID 64927044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).