1-(3-bromo-4-propoxyphenyl)-3,3-dimethylbutan-1-amine

C15H24BrNO — CID 113438088

IUPAC1-(3-bromo-4-propoxyphenyl)-3,3-dimethylbutan-1-amine
SMILESCCCOc1ccc(C(N)CC(C)(C)C)cc1Br
InChIInChI=1S/C15H24BrNO/c1-5-8-18-14-7-6-11(9-12(14)16)13(17)10-15(2,3)4/h6-7,9,13H,5,8,10,17H2,1-4H3
InChIKeyPUMDMROEKPDFOX-UHFFFAOYSA-N
MW314.27 g/mol
LogP4.67
Rot. Bonds5

About 1-(3-bromo-4-propoxyphenyl)-3,3-dimethylbutan-1-amine

1-(3-bromo-4-propoxyphenyl)-3,3-dimethylbutan-1-amine (PubChem CID 113438088) has the molecular formula C15H24BrNO and a molecular weight of 314.27 g/mol. Its IUPAC name is 1-(3-bromo-4-propoxyphenyl)-3,3-dimethylbutan-1-amine.

Molecular Properties

Compound Name1-(3-bromo-4-propoxyphenyl)-3,3-dimethylbutan-1-amine
PubChem CID113438088
Molecular FormulaC15H24BrNO
Molecular Weight314.27 g/mol
Exact Mass313.10
IUPAC Name1-(3-bromo-4-propoxyphenyl)-3,3-dimethylbutan-1-amine
SMILESCCCOc1ccc(C(N)CC(C)(C)C)cc1Br
InChIInChI=1S/C15H24BrNO/c1-5-8-18-14-7-6-11(9-12(14)16)13(17)10-15(2,3)4/h6-7,9,13H,5,8,10,17H2,1-4H3
InChIKeyPUMDMROEKPDFOX-UHFFFAOYSA-N
XLogP4.67
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.27
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(3-bromo-4-propoxyphenyl)-3-methylbutan-1-amine
CID 113438084
1-(3-bromo-4-propoxyphenyl)-3-cyclopentylpropan-1-amine
CID 104657835
1-(3-bromo-4-propoxyphenyl)-2,2,3,3,3-pentafluoropropan-1-amine
CID 104657853
(3-bromo-4-propoxyphenyl)-(4-iodophenyl)methanamine
CID 104657896
ethyl 5-amino-5-(3-bromo-4-propoxyphenyl)pentanoate
CID 104658360
(3-bromo-4-propoxyphenyl)-(3-methylphenyl)methanamine
CID 104657901
(3-bromo-4-propoxyphenyl)-(2,4-dibromophenyl)methanamine
CID 107950919
4-(3-bromo-4-propoxyphenyl)-4-hydroxy-2,2-dimethylbutanoic acid
CID 104658413
(3-bromo-4-propoxyphenyl)-(3-chloro-4-iodophenyl)methanamine
CID 103220581
2-bromo-4-(1-chloro-3,4,4-trimethylpentyl)-1-propoxybenzene
CID 104661921
(3-bromo-4-propoxyphenyl)-(4-fluoro-3-methylphenyl)methanamine
CID 104657808
1-(3-bromo-4-ethoxyphenyl)-2,2-dimethylpropan-1-amine
CID 104657289

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-4-propoxyphenyl)-3,3-dimethylbutan-1-amine?
The IUPAC name of 1-(3-bromo-4-propoxyphenyl)-3,3-dimethylbutan-1-amine (CID 113438088) is 1-(3-bromo-4-propoxyphenyl)-3,3-dimethylbutan-1-amine.
What is the SMILES notation for 1-(3-bromo-4-propoxyphenyl)-3,3-dimethylbutan-1-amine?
The canonical SMILES for 1-(3-bromo-4-propoxyphenyl)-3,3-dimethylbutan-1-amine is CCCOc1ccc(C(N)CC(C)(C)C)cc1Br.
What is the InChIKey of 1-(3-bromo-4-propoxyphenyl)-3,3-dimethylbutan-1-amine?
The InChIKey is PUMDMROEKPDFOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24BrNO/c1-5-8-18-14-7-6-11(9-12(14)16)13(17)10-15(2,3)4/h6-7,9,13H,5,8,10,17H2,1-4H3.
What are the key properties of 1-(3-bromo-4-propoxyphenyl)-3,3-dimethylbutan-1-amine?
1-(3-bromo-4-propoxyphenyl)-3,3-dimethylbutan-1-amine has a molecular weight of 314.27 g/mol, XLogP of 4.67, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-4-propoxyphenyl)-3,3-dimethylbutan-1-amine is sourced from PubChem (CID 113438088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).