1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-1-(4-bromophenyl)propan-2-amine

C18H27BrN2 — CID 63406015

IUPAC1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-1-(4-bromophenyl)propan-2-amine
SMILESCC(N)C(c1ccc(Br)cc1)N1CCCC2CCCCC21
InChIInChI=1S/C18H27BrN2/c1-13(20)18(15-8-10-16(19)11-9-15)21-12-4-6-14-5-2-3-7-17(14)21/h8-11,13-14,17-18H,2-7,12,20H2,1H3
InChIKeyIONRTFZHJQLMFH-UHFFFAOYSA-N
MW351.33 g/mol
LogP4.49
Rot. Bonds3

About 1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-1-(4-bromophenyl)propan-2-amine

1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-1-(4-bromophenyl)propan-2-amine (PubChem CID 63406015) has the molecular formula C18H27BrN2 and a molecular weight of 351.33 g/mol. Its IUPAC name is 1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-1-(4-bromophenyl)propan-2-amine.

Molecular Properties

Compound Name1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-1-(4-bromophenyl)propan-2-amine
PubChem CID63406015
Molecular FormulaC18H27BrN2
Molecular Weight351.33 g/mol
Exact Mass350.14
IUPAC Name1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-1-(4-bromophenyl)propan-2-amine
SMILESCC(N)C(c1ccc(Br)cc1)N1CCCC2CCCCC21
InChIInChI=1S/C18H27BrN2/c1-13(20)18(15-8-10-16(19)11-9-15)21-12-4-6-14-5-2-3-7-17(14)21/h8-11,13-14,17-18H,2-7,12,20H2,1H3
InChIKeyIONRTFZHJQLMFH-UHFFFAOYSA-N
XLogP4.49
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.33
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-1-(4-bromophenyl)propan-2-amine with MolForge

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Related Compounds

1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-1-(4-bromophenyl)propan-2-amine
CID 63405923
2-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-2-(4-bromophenyl)ethanamine
CID 65319165
1-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-1-pyridin-3-ylpropan-2-amine
CID 65319111
3-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]butan-2-amine
CID 102726031
1-(4-bromophenyl)-1-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)propan-2-amine
CID 79926191
1-(4-bromophenyl)-1-(2-methylpiperidin-1-yl)butan-2-amine
CID 55015972
1-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-1-(5-bromothiophen-2-yl)propan-2-amine
CID 82747192
1-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-1-(2-chlorophenyl)propan-2-amine
CID 65319403
1-[5-bromo-2-(2-cyclopentylpyrrolidin-1-yl)phenyl]ethanamine
CID 82967867
2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-(4-bromo-3-methylphenyl)ethanamine
CID 66474433
1-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-1-(3-methylthiophen-2-yl)propan-2-amine
CID 82746364
4-[1-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)ethyl]aniline
CID 82747100

Frequently Asked Questions

What is the IUPAC name of 1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-1-(4-bromophenyl)propan-2-amine?
The IUPAC name of 1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-1-(4-bromophenyl)propan-2-amine (CID 63406015) is 1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-1-(4-bromophenyl)propan-2-amine.
What is the SMILES notation for 1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-1-(4-bromophenyl)propan-2-amine?
The canonical SMILES for 1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-1-(4-bromophenyl)propan-2-amine is CC(N)C(c1ccc(Br)cc1)N1CCCC2CCCCC21.
What is the InChIKey of 1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-1-(4-bromophenyl)propan-2-amine?
The InChIKey is IONRTFZHJQLMFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27BrN2/c1-13(20)18(15-8-10-16(19)11-9-15)21-12-4-6-14-5-2-3-7-17(14)21/h8-11,13-14,17-18H,2-7,12,20H2,1H3.
What are the key properties of 1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-1-(4-bromophenyl)propan-2-amine?
1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-1-(4-bromophenyl)propan-2-amine has a molecular weight of 351.33 g/mol, XLogP of 4.49, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-1-(4-bromophenyl)propan-2-amine is sourced from PubChem (CID 63406015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).