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

C18H27BrN2 — CID 63405923

IUPAC1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-1-(4-bromophenyl)propan-2-amine
SMILESCC(N)C(c1ccc(Br)cc1)N1CCC2CCCCC2C1
InChIInChI=1S/C18H27BrN2/c1-13(20)18(15-6-8-17(19)9-7-15)21-11-10-14-4-2-3-5-16(14)12-21/h6-9,13-14,16,18H,2-5,10-12,20H2,1H3
InChIKeyBAQHLUSNZJUIMD-UHFFFAOYSA-N
MW351.33 g/mol
LogP4.35
Rot. Bonds3

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

1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-1-(4-bromophenyl)propan-2-amine (PubChem CID 63405923) 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-1H-isoquinolin-2-yl)-1-(4-bromophenyl)propan-2-amine.

Molecular Properties

Compound Name1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-1-(4-bromophenyl)propan-2-amine
PubChem CID63405923
Molecular FormulaC18H27BrN2
Molecular Weight351.33 g/mol
Exact Mass350.14
IUPAC Name1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-1-(4-bromophenyl)propan-2-amine
SMILESCC(N)C(c1ccc(Br)cc1)N1CCC2CCCCC2C1
InChIInChI=1S/C18H27BrN2/c1-13(20)18(15-6-8-17(19)9-7-15)21-11-10-14-4-2-3-5-16(14)12-21/h6-9,13-14,16,18H,2-5,10-12,20H2,1H3
InChIKeyBAQHLUSNZJUIMD-UHFFFAOYSA-N
XLogP4.35
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 ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

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Related Compounds

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CID 114537143
1-(4-bromophenyl)-1-(1,4-thiazepan-4-yl)propan-2-amine
CID 55015691
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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-[2-amino-1-(4-bromophenyl)butyl]piperidin-3-ol
CID 55016025
1-[2-amino-1-(4-chlorophenyl)propyl]pyrrolidin-3-ol
CID 62942234
1-(3-bromophenyl)-1-(3-pyrrolidin-1-ylpyrrolidin-1-yl)propan-2-amine
CID 63171539
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Frequently Asked Questions

What is the IUPAC name of 1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-1-(4-bromophenyl)propan-2-amine?
The IUPAC name of 1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-1-(4-bromophenyl)propan-2-amine (CID 63405923) is 1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-1-(4-bromophenyl)propan-2-amine.
What is the SMILES notation for 1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-1-(4-bromophenyl)propan-2-amine?
The canonical SMILES for 1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-1-(4-bromophenyl)propan-2-amine is CC(N)C(c1ccc(Br)cc1)N1CCC2CCCCC2C1.
What is the InChIKey of 1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-1-(4-bromophenyl)propan-2-amine?
The InChIKey is BAQHLUSNZJUIMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27BrN2/c1-13(20)18(15-6-8-17(19)9-7-15)21-11-10-14-4-2-3-5-16(14)12-21/h6-9,13-14,16,18H,2-5,10-12,20H2,1H3.
What are the key properties of 1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-1-(4-bromophenyl)propan-2-amine?
1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-1-(4-bromophenyl)propan-2-amine has a molecular weight of 351.33 g/mol, XLogP of 4.35, 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-1H-isoquinolin-2-yl)-1-(4-bromophenyl)propan-2-amine is sourced from PubChem (CID 63405923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).