N-[(5-bromo-2-prop-2-ynoxyphenyl)methyl]-2-methyloxolan-3-amine

C15H18BrNO2 — CID 82725346

IUPACN-[(5-bromo-2-prop-2-ynoxyphenyl)methyl]-2-methyloxolan-3-amine
SMILESC#CCOc1ccc(Br)cc1CNC1CCOC1C
InChIInChI=1S/C15H18BrNO2/c1-3-7-19-15-5-4-13(16)9-12(15)10-17-14-6-8-18-11(14)2/h1,4-5,9,11,14,17H,6-8,10H2,2H3
InChIKeyWIVXVXYFWMBDLS-UHFFFAOYSA-N
MW324.22 g/mol
LogP2.73
Rot. Bonds5

About N-[(5-bromo-2-prop-2-ynoxyphenyl)methyl]-2-methyloxolan-3-amine

N-[(5-bromo-2-prop-2-ynoxyphenyl)methyl]-2-methyloxolan-3-amine (PubChem CID 82725346) has the molecular formula C15H18BrNO2 and a molecular weight of 324.22 g/mol. Its IUPAC name is N-[(5-bromo-2-prop-2-ynoxyphenyl)methyl]-2-methyloxolan-3-amine.

Molecular Properties

Compound NameN-[(5-bromo-2-prop-2-ynoxyphenyl)methyl]-2-methyloxolan-3-amine
PubChem CID82725346
Molecular FormulaC15H18BrNO2
Molecular Weight324.22 g/mol
Exact Mass323.05
IUPAC NameN-[(5-bromo-2-prop-2-ynoxyphenyl)methyl]-2-methyloxolan-3-amine
SMILESC#CCOc1ccc(Br)cc1CNC1CCOC1C
InChIInChI=1S/C15H18BrNO2/c1-3-7-19-15-5-4-13(16)9-12(15)10-17-14-6-8-18-11(14)2/h1,4-5,9,11,14,17H,6-8,10H2,2H3
InChIKeyWIVXVXYFWMBDLS-UHFFFAOYSA-N
XLogP2.73
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.22
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(5-bromo-2-prop-2-ynoxyphenyl)methyl]cyclobutanamine
CID 62415523
N-[(5-bromo-2-prop-2-ynoxyphenyl)methyl]-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-amine
CID 60782101
N-[(5-bromo-2-prop-2-ynoxyphenyl)methyl]-2,2-dimethylcyclopentan-1-amine
CID 79861454
N-[(5-bromo-2-prop-2-ynoxyphenyl)methyl]-1,1-dicyclopropylmethanamine
CID 60781492
N-[(5-bromo-2-propoxyphenyl)methyl]-2-cyclopropyloxolan-3-amine
CID 103580850
3-[[(5-bromo-2-prop-2-ynoxyphenyl)methylamino]methyl]cyclopentan-1-ol
CID 103270843
2-[4-bromo-2-[(cyclopropylamino)methyl]phenoxy]acetonitrile
CID 60883120
1-[[(5-bromo-2-prop-2-ynoxyphenyl)methylamino]methyl]-N,N-dimethylcyclobutan-1-amine
CID 105414636
2-[[(5-bromo-2-prop-2-ynoxyphenyl)methylamino]methyl]cyclohexan-1-ol
CID 64927044
1-[(5-bromo-2-prop-2-ynoxyphenyl)methylamino]-2-methylpropan-2-ol
CID 63934354
(2S,3R)-N-[(2-bromophenyl)methyl]-2-methyloxolan-3-amine
CID 97358207
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 N-[(5-bromo-2-prop-2-ynoxyphenyl)methyl]-2-methyloxolan-3-amine?
The IUPAC name of N-[(5-bromo-2-prop-2-ynoxyphenyl)methyl]-2-methyloxolan-3-amine (CID 82725346) is N-[(5-bromo-2-prop-2-ynoxyphenyl)methyl]-2-methyloxolan-3-amine.
What is the SMILES notation for N-[(5-bromo-2-prop-2-ynoxyphenyl)methyl]-2-methyloxolan-3-amine?
The canonical SMILES for N-[(5-bromo-2-prop-2-ynoxyphenyl)methyl]-2-methyloxolan-3-amine is C#CCOc1ccc(Br)cc1CNC1CCOC1C.
What is the InChIKey of N-[(5-bromo-2-prop-2-ynoxyphenyl)methyl]-2-methyloxolan-3-amine?
The InChIKey is WIVXVXYFWMBDLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrNO2/c1-3-7-19-15-5-4-13(16)9-12(15)10-17-14-6-8-18-11(14)2/h1,4-5,9,11,14,17H,6-8,10H2,2H3.
What are the key properties of N-[(5-bromo-2-prop-2-ynoxyphenyl)methyl]-2-methyloxolan-3-amine?
N-[(5-bromo-2-prop-2-ynoxyphenyl)methyl]-2-methyloxolan-3-amine has a molecular weight of 324.22 g/mol, XLogP of 2.73, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromo-2-prop-2-ynoxyphenyl)methyl]-2-methyloxolan-3-amine is sourced from PubChem (CID 82725346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).