N-[(5-bromo-2-prop-2-ynoxyphenyl)methyl]-2,2-dimethylcyclopentan-1-amine

C17H22BrNO — CID 79861454

IUPACN-[(5-bromo-2-prop-2-ynoxyphenyl)methyl]-2,2-dimethylcyclopentan-1-amine
SMILESC#CCOc1ccc(Br)cc1CNC1CCCC1(C)C
InChIInChI=1S/C17H22BrNO/c1-4-10-20-15-8-7-14(18)11-13(15)12-19-16-6-5-9-17(16,2)3/h1,7-8,11,16,19H,5-6,9-10,12H2,2-3H3
InChIKeyVGIITXISMYHTSB-UHFFFAOYSA-N
MW336.27 g/mol
LogP4.13
Rot. Bonds5

About N-[(5-bromo-2-prop-2-ynoxyphenyl)methyl]-2,2-dimethylcyclopentan-1-amine

N-[(5-bromo-2-prop-2-ynoxyphenyl)methyl]-2,2-dimethylcyclopentan-1-amine (PubChem CID 79861454) has the molecular formula C17H22BrNO and a molecular weight of 336.27 g/mol. Its IUPAC name is N-[(5-bromo-2-prop-2-ynoxyphenyl)methyl]-2,2-dimethylcyclopentan-1-amine.

Molecular Properties

Compound NameN-[(5-bromo-2-prop-2-ynoxyphenyl)methyl]-2,2-dimethylcyclopentan-1-amine
PubChem CID79861454
Molecular FormulaC17H22BrNO
Molecular Weight336.27 g/mol
Exact Mass335.09
IUPAC NameN-[(5-bromo-2-prop-2-ynoxyphenyl)methyl]-2,2-dimethylcyclopentan-1-amine
SMILESC#CCOc1ccc(Br)cc1CNC1CCCC1(C)C
InChIInChI=1S/C17H22BrNO/c1-4-10-20-15-8-7-14(18)11-13(15)12-19-16-6-5-9-17(16,2)3/h1,7-8,11,16,19H,5-6,9-10,12H2,2-3H3
InChIKeyVGIITXISMYHTSB-UHFFFAOYSA-N
XLogP4.13
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.27
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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
1-[[(5-bromo-2-prop-2-ynoxyphenyl)methylamino]methyl]-N,N-dimethylcyclobutan-1-amine
CID 105414636
N-[(5-bromo-2-prop-2-ynoxyphenyl)methyl]-2-methyloxolan-3-amine
CID 82725346
N-[(5-bromo-2-chlorophenyl)methyl]-2,2-dimethylcyclohexan-1-amine
CID 114076581
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]-1,1-dicyclopropylmethanamine
CID 60781492
2-[[(5-bromo-2-prop-2-ynoxyphenyl)methylamino]methyl]cyclohexan-1-ol
CID 64927044
N-[(5-bromo-2-prop-2-ynoxyphenyl)methyl]-2,5-dimethylaniline
CID 60781442
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]-2-methylpropan-2-ol
CID 63934354
2,2-dimethyl-N-[(2-prop-2-enoxyphenyl)methyl]cyclopentan-1-amine
CID 79861790

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromo-2-prop-2-ynoxyphenyl)methyl]-2,2-dimethylcyclopentan-1-amine?
The IUPAC name of N-[(5-bromo-2-prop-2-ynoxyphenyl)methyl]-2,2-dimethylcyclopentan-1-amine (CID 79861454) is N-[(5-bromo-2-prop-2-ynoxyphenyl)methyl]-2,2-dimethylcyclopentan-1-amine.
What is the SMILES notation for N-[(5-bromo-2-prop-2-ynoxyphenyl)methyl]-2,2-dimethylcyclopentan-1-amine?
The canonical SMILES for N-[(5-bromo-2-prop-2-ynoxyphenyl)methyl]-2,2-dimethylcyclopentan-1-amine is C#CCOc1ccc(Br)cc1CNC1CCCC1(C)C.
What is the InChIKey of N-[(5-bromo-2-prop-2-ynoxyphenyl)methyl]-2,2-dimethylcyclopentan-1-amine?
The InChIKey is VGIITXISMYHTSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22BrNO/c1-4-10-20-15-8-7-14(18)11-13(15)12-19-16-6-5-9-17(16,2)3/h1,7-8,11,16,19H,5-6,9-10,12H2,2-3H3.
What are the key properties of N-[(5-bromo-2-prop-2-ynoxyphenyl)methyl]-2,2-dimethylcyclopentan-1-amine?
N-[(5-bromo-2-prop-2-ynoxyphenyl)methyl]-2,2-dimethylcyclopentan-1-amine has a molecular weight of 336.27 g/mol, XLogP of 4.13, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromo-2-prop-2-ynoxyphenyl)methyl]-2,2-dimethylcyclopentan-1-amine is sourced from PubChem (CID 79861454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).