2-[2-(3-bromophenoxy)ethyl]-N-tert-butyl-2-methylbut-3-en-1-amine

C17H26BrNO — CID 102641288

IUPAC2-[2-(3-bromophenoxy)ethyl]-N-tert-butyl-2-methylbut-3-en-1-amine
SMILESC=CC(C)(CCOc1cccc(Br)c1)CNC(C)(C)C
InChIInChI=1S/C17H26BrNO/c1-6-17(5,13-19-16(2,3)4)10-11-20-15-9-7-8-14(18)12-15/h6-9,12,19H,1,10-11,13H2,2-5H3
InChIKeyTZNAYGYPLOWJFT-UHFFFAOYSA-N
MW340.31 g/mol
LogP4.80
Rot. Bonds7

About 2-[2-(3-bromophenoxy)ethyl]-N-tert-butyl-2-methylbut-3-en-1-amine

2-[2-(3-bromophenoxy)ethyl]-N-tert-butyl-2-methylbut-3-en-1-amine (PubChem CID 102641288) has the molecular formula C17H26BrNO and a molecular weight of 340.31 g/mol. Its IUPAC name is 2-[2-(3-bromophenoxy)ethyl]-N-tert-butyl-2-methylbut-3-en-1-amine.

Molecular Properties

Compound Name2-[2-(3-bromophenoxy)ethyl]-N-tert-butyl-2-methylbut-3-en-1-amine
PubChem CID102641288
Molecular FormulaC17H26BrNO
Molecular Weight340.31 g/mol
Exact Mass339.12
IUPAC Name2-[2-(3-bromophenoxy)ethyl]-N-tert-butyl-2-methylbut-3-en-1-amine
SMILESC=CC(C)(CCOc1cccc(Br)c1)CNC(C)(C)C
InChIInChI=1S/C17H26BrNO/c1-6-17(5,13-19-16(2,3)4)10-11-20-15-9-7-8-14(18)12-15/h6-9,12,19H,1,10-11,13H2,2-5H3
InChIKeyTZNAYGYPLOWJFT-UHFFFAOYSA-N
XLogP4.80
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.31
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(3-bromophenoxy)ethyl]-2-methylbut-3-en-1-ol
CID 102641790
1-bromo-3-[4-bromo-3-(bromomethyl)-3-methylbutoxy]benzene
CID 79453369
2-[2-(3-bromophenoxy)ethyl]-2-methyl-N-propylpentan-1-amine
CID 63509767
4-(3-bromophenoxy)-N-tert-butylbutanamide
CID 112763236
1-bromo-3-[3-(bromomethyl)-3-methylhexoxy]benzene
CID 66049343
2-[2-(3-bromophenoxy)ethyl]-2-methyl-N-propan-2-ylpentan-1-amine
CID 63508559
1-bromo-3-hex-5-enoxybenzene
CID 146004224
1-(3-bromophenoxy)-3,4-dimethylhexan-3-amine
CID 54971752
2-[2-(3-bromophenoxy)ethyl]-1-tert-butylguanidine
CID 111078161
N-[2-[2-(3-bromophenoxy)ethyl]-2-methylpentyl]cyclopropanamine
CID 63508914
1-bromo-3-ethoxybenzene;ethane
CID 143900364
N-[2-(3-bromophenoxy)ethyl]-4-tert-butylaniline
CID 63490147

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-bromophenoxy)ethyl]-N-tert-butyl-2-methylbut-3-en-1-amine?
The IUPAC name of 2-[2-(3-bromophenoxy)ethyl]-N-tert-butyl-2-methylbut-3-en-1-amine (CID 102641288) is 2-[2-(3-bromophenoxy)ethyl]-N-tert-butyl-2-methylbut-3-en-1-amine.
What is the SMILES notation for 2-[2-(3-bromophenoxy)ethyl]-N-tert-butyl-2-methylbut-3-en-1-amine?
The canonical SMILES for 2-[2-(3-bromophenoxy)ethyl]-N-tert-butyl-2-methylbut-3-en-1-amine is C=CC(C)(CCOc1cccc(Br)c1)CNC(C)(C)C.
What is the InChIKey of 2-[2-(3-bromophenoxy)ethyl]-N-tert-butyl-2-methylbut-3-en-1-amine?
The InChIKey is TZNAYGYPLOWJFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26BrNO/c1-6-17(5,13-19-16(2,3)4)10-11-20-15-9-7-8-14(18)12-15/h6-9,12,19H,1,10-11,13H2,2-5H3.
What are the key properties of 2-[2-(3-bromophenoxy)ethyl]-N-tert-butyl-2-methylbut-3-en-1-amine?
2-[2-(3-bromophenoxy)ethyl]-N-tert-butyl-2-methylbut-3-en-1-amine has a molecular weight of 340.31 g/mol, XLogP of 4.80, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-bromophenoxy)ethyl]-N-tert-butyl-2-methylbut-3-en-1-amine is sourced from PubChem (CID 102641288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).