2-[2-(3-bromophenoxy)ethyl]-2-methyl-N-propylpentan-1-amine

C17H28BrNO — CID 63509767

IUPAC2-[2-(3-bromophenoxy)ethyl]-2-methyl-N-propylpentan-1-amine
SMILESCCCNCC(C)(CCC)CCOc1cccc(Br)c1
InChIInChI=1S/C17H28BrNO/c1-4-9-17(3,14-19-11-5-2)10-12-20-16-8-6-7-15(18)13-16/h6-8,13,19H,4-5,9-12,14H2,1-3H3
InChIKeyWMYXRPGRNXYOTO-UHFFFAOYSA-N
MW342.32 g/mol
LogP5.02
Rot. Bonds10

About 2-[2-(3-bromophenoxy)ethyl]-2-methyl-N-propylpentan-1-amine

2-[2-(3-bromophenoxy)ethyl]-2-methyl-N-propylpentan-1-amine (PubChem CID 63509767) has the molecular formula C17H28BrNO and a molecular weight of 342.32 g/mol. Its IUPAC name is 2-[2-(3-bromophenoxy)ethyl]-2-methyl-N-propylpentan-1-amine.

Molecular Properties

Compound Name2-[2-(3-bromophenoxy)ethyl]-2-methyl-N-propylpentan-1-amine
PubChem CID63509767
Molecular FormulaC17H28BrNO
Molecular Weight342.32 g/mol
Exact Mass341.14
IUPAC Name2-[2-(3-bromophenoxy)ethyl]-2-methyl-N-propylpentan-1-amine
SMILESCCCNCC(C)(CCC)CCOc1cccc(Br)c1
InChIInChI=1S/C17H28BrNO/c1-4-9-17(3,14-19-11-5-2)10-12-20-16-8-6-7-15(18)13-16/h6-8,13,19H,4-5,9-12,14H2,1-3H3
InChIKeyWMYXRPGRNXYOTO-UHFFFAOYSA-N
XLogP5.02
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.32
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(3-bromophenoxy)ethyl]-2-methyl-N-propan-2-ylpentan-1-amine
CID 63508559
1-bromo-3-[3-(bromomethyl)-3-methylhexoxy]benzene
CID 66049343
N-[2-[2-(3-bromophenoxy)ethyl]-2-methylpentyl]cyclopropanamine
CID 63508914
1-(3-bromophenoxy)-2-methyl-3-(propylamino)propan-2-ol
CID 66335329
1-bromo-3-[4-bromo-3-(bromomethyl)-3-methylbutoxy]benzene
CID 79453369
2-[(3-bromophenyl)methyl]-2-methyl-N-propylbutan-1-amine
CID 55195865
2-[2-(3-bromophenoxy)ethyl]-N-tert-butyl-2-methylbut-3-en-1-amine
CID 102641288
1-[2-(3-bromophenoxy)ethyl]-3-propylurea
CID 47130861
1-(3-bromophenoxy)-3,4-dimethylhexan-3-amine
CID 54971752
N-[2-(3-bromophenoxy)ethyl]butan-1-amine;oxalic acid
CID 2924091
N-[2-(3-bromophenoxy)ethyl]-2-methyl-2-thiophen-2-ylpropan-1-amine
CID 80526264
2-[2-(3-bromophenoxy)ethoxy]-N-ethylethanamine
CID 62337630

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-bromophenoxy)ethyl]-2-methyl-N-propylpentan-1-amine?
The IUPAC name of 2-[2-(3-bromophenoxy)ethyl]-2-methyl-N-propylpentan-1-amine (CID 63509767) is 2-[2-(3-bromophenoxy)ethyl]-2-methyl-N-propylpentan-1-amine.
What is the SMILES notation for 2-[2-(3-bromophenoxy)ethyl]-2-methyl-N-propylpentan-1-amine?
The canonical SMILES for 2-[2-(3-bromophenoxy)ethyl]-2-methyl-N-propylpentan-1-amine is CCCNCC(C)(CCC)CCOc1cccc(Br)c1.
What is the InChIKey of 2-[2-(3-bromophenoxy)ethyl]-2-methyl-N-propylpentan-1-amine?
The InChIKey is WMYXRPGRNXYOTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28BrNO/c1-4-9-17(3,14-19-11-5-2)10-12-20-16-8-6-7-15(18)13-16/h6-8,13,19H,4-5,9-12,14H2,1-3H3.
What are the key properties of 2-[2-(3-bromophenoxy)ethyl]-2-methyl-N-propylpentan-1-amine?
2-[2-(3-bromophenoxy)ethyl]-2-methyl-N-propylpentan-1-amine has a molecular weight of 342.32 g/mol, XLogP of 5.02, 10 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]-2-methyl-N-propylpentan-1-amine is sourced from PubChem (CID 63509767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).