1-(3-bromo-4-propoxyphenyl)-3-methylbutan-1-amine

C14H22BrNO — CID 113438084

IUPAC1-(3-bromo-4-propoxyphenyl)-3-methylbutan-1-amine
SMILESCCCOc1ccc(C(N)CC(C)C)cc1Br
InChIInChI=1S/C14H22BrNO/c1-4-7-17-14-6-5-11(9-12(14)15)13(16)8-10(2)3/h5-6,9-10,13H,4,7-8,16H2,1-3H3
InChIKeyUSRGLDZZIRPTOQ-UHFFFAOYSA-N
MW300.24 g/mol
LogP4.28
Rot. Bonds6

About 1-(3-bromo-4-propoxyphenyl)-3-methylbutan-1-amine

1-(3-bromo-4-propoxyphenyl)-3-methylbutan-1-amine (PubChem CID 113438084) has the molecular formula C14H22BrNO and a molecular weight of 300.24 g/mol. Its IUPAC name is 1-(3-bromo-4-propoxyphenyl)-3-methylbutan-1-amine.

Molecular Properties

Compound Name1-(3-bromo-4-propoxyphenyl)-3-methylbutan-1-amine
PubChem CID113438084
Molecular FormulaC14H22BrNO
Molecular Weight300.24 g/mol
Exact Mass299.09
IUPAC Name1-(3-bromo-4-propoxyphenyl)-3-methylbutan-1-amine
SMILESCCCOc1ccc(C(N)CC(C)C)cc1Br
InChIInChI=1S/C14H22BrNO/c1-4-7-17-14-6-5-11(9-12(14)15)13(16)8-10(2)3/h5-6,9-10,13H,4,7-8,16H2,1-3H3
InChIKeyUSRGLDZZIRPTOQ-UHFFFAOYSA-N
XLogP4.28
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.24
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(3-bromo-4-methoxyphenyl)-3-methylbutan-1-amine
CID 43131096
1-(3-bromo-4-propoxyphenyl)-3,3-dimethylbutan-1-amine
CID 113438088
(3-bromo-4-propoxyphenyl)-(4-iodophenyl)methanamine
CID 104657896
1-(3-bromo-4-ethoxyphenyl)-3-methylpentan-1-amine
CID 114874622
(1S)-1-(3,4-dibromophenyl)-3-methylbutan-1-amine
CID 130641493
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
ethyl 5-amino-5-(3-bromo-4-propoxyphenyl)pentanoate
CID 104658360
2-bromo-4-(1-bromo-2-methylpentyl)-1-propoxybenzene
CID 104662044
2-bromo-4-[bromo-(4-iodophenyl)methyl]-1-propoxybenzene
CID 104662149
(3-bromo-4-propoxyphenyl)-(2,4-dibromophenyl)methanamine
CID 107950919
(3-bromo-4-propoxyphenyl)-(3-methylphenyl)methanamine
CID 104657901

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-4-propoxyphenyl)-3-methylbutan-1-amine?
The IUPAC name of 1-(3-bromo-4-propoxyphenyl)-3-methylbutan-1-amine (CID 113438084) is 1-(3-bromo-4-propoxyphenyl)-3-methylbutan-1-amine.
What is the SMILES notation for 1-(3-bromo-4-propoxyphenyl)-3-methylbutan-1-amine?
The canonical SMILES for 1-(3-bromo-4-propoxyphenyl)-3-methylbutan-1-amine is CCCOc1ccc(C(N)CC(C)C)cc1Br.
What is the InChIKey of 1-(3-bromo-4-propoxyphenyl)-3-methylbutan-1-amine?
The InChIKey is USRGLDZZIRPTOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22BrNO/c1-4-7-17-14-6-5-11(9-12(14)15)13(16)8-10(2)3/h5-6,9-10,13H,4,7-8,16H2,1-3H3.
What are the key properties of 1-(3-bromo-4-propoxyphenyl)-3-methylbutan-1-amine?
1-(3-bromo-4-propoxyphenyl)-3-methylbutan-1-amine has a molecular weight of 300.24 g/mol, XLogP of 4.28, 6 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-methylbutan-1-amine is sourced from PubChem (CID 113438084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).