N-(2-bromo-5-chlorophenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-amine

C16H21BrClN — CID 81264539

IUPACN-(2-bromo-5-chlorophenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-amine
SMILESClc1ccc(Br)c(NC2CCC3CCCCC3C2)c1
InChIInChI=1S/C16H21BrClN/c17-15-8-6-13(18)10-16(15)19-14-7-5-11-3-1-2-4-12(11)9-14/h6,8,10-12,14,19H,1-5,7,9H2
InChIKeyZACNRYVAGRAHDZ-UHFFFAOYSA-N
MW342.71 g/mol
LogP5.87
Rot. Bonds2

About N-(2-bromo-5-chlorophenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-amine

N-(2-bromo-5-chlorophenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-amine (PubChem CID 81264539) has the molecular formula C16H21BrClN and a molecular weight of 342.71 g/mol. Its IUPAC name is N-(2-bromo-5-chlorophenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-amine.

Molecular Properties

Compound NameN-(2-bromo-5-chlorophenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-amine
PubChem CID81264539
Molecular FormulaC16H21BrClN
Molecular Weight342.71 g/mol
Exact Mass341.05
IUPAC NameN-(2-bromo-5-chlorophenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-amine
SMILESClc1ccc(Br)c(NC2CCC3CCCCC3C2)c1
InChIInChI=1S/C16H21BrClN/c17-15-8-6-13(18)10-16(15)19-14-7-5-11-3-1-2-4-12(11)9-14/h6,8,10-12,14,19H,1-5,7,9H2
InChIKeyZACNRYVAGRAHDZ-UHFFFAOYSA-N
XLogP5.87
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.71
LogP ≤ 55.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of N-(2-bromo-5-chlorophenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-amine?
The IUPAC name of N-(2-bromo-5-chlorophenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-amine (CID 81264539) is N-(2-bromo-5-chlorophenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-amine.
What is the SMILES notation for N-(2-bromo-5-chlorophenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-amine?
The canonical SMILES for N-(2-bromo-5-chlorophenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-amine is Clc1ccc(Br)c(NC2CCC3CCCCC3C2)c1.
What is the InChIKey of N-(2-bromo-5-chlorophenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-amine?
The InChIKey is ZACNRYVAGRAHDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrClN/c17-15-8-6-13(18)10-16(15)19-14-7-5-11-3-1-2-4-12(11)9-14/h6,8,10-12,14,19H,1-5,7,9H2.
What are the key properties of N-(2-bromo-5-chlorophenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-amine?
N-(2-bromo-5-chlorophenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-amine has a molecular weight of 342.71 g/mol, XLogP of 5.87, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromo-5-chlorophenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-amine is sourced from PubChem (CID 81264539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).