(1R,4S)-N-(2-bromo-5-chloro-4-methylphenyl)-1,3,3-trimethylbicyclo[2.2.1]heptan-2-amine

C17H23BrClN — CID 104723006

IUPAC(1R,4S)-N-(2-bromo-5-chloro-4-methylphenyl)-1,3,3-trimethylbicyclo[2.2.1]heptan-2-amine
SMILESCc1cc(Br)c(NC2C(C)(C)[C@H]3CC[C@]2(C)C3)cc1Cl
InChIInChI=1S/C17H23BrClN/c1-10-7-12(18)14(8-13(10)19)20-15-16(2,3)11-5-6-17(15,4)9-11/h7-8,11,15,20H,5-6,9H2,1-4H3/t11-,15?,17+/m0/s1
InChIKeyCGRYHWNDDKOAHP-UERVYEITSA-N
MW356.74 g/mol
LogP6.04
Rot. Bonds2

About (1R,4S)-N-(2-bromo-5-chloro-4-methylphenyl)-1,3,3-trimethylbicyclo[2.2.1]heptan-2-amine

(1R,4S)-N-(2-bromo-5-chloro-4-methylphenyl)-1,3,3-trimethylbicyclo[2.2.1]heptan-2-amine (PubChem CID 104723006) has the molecular formula C17H23BrClN and a molecular weight of 356.74 g/mol. Its IUPAC name is (1R,4S)-N-(2-bromo-5-chloro-4-methylphenyl)-1,3,3-trimethylbicyclo[2.2.1]heptan-2-amine.

Molecular Properties

Compound Name(1R,4S)-N-(2-bromo-5-chloro-4-methylphenyl)-1,3,3-trimethylbicyclo[2.2.1]heptan-2-amine
PubChem CID104723006
Molecular FormulaC17H23BrClN
Molecular Weight356.74 g/mol
Exact Mass355.07
IUPAC Name(1R,4S)-N-(2-bromo-5-chloro-4-methylphenyl)-1,3,3-trimethylbicyclo[2.2.1]heptan-2-amine
SMILESCc1cc(Br)c(NC2C(C)(C)[C@H]3CC[C@]2(C)C3)cc1Cl
InChIInChI=1S/C17H23BrClN/c1-10-7-12(18)14(8-13(10)19)20-15-16(2,3)11-5-6-17(15,4)9-11/h7-8,11,15,20H,5-6,9H2,1-4H3/t11-,15?,17+/m0/s1
InChIKeyCGRYHWNDDKOAHP-UERVYEITSA-N
XLogP6.04
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.74
LogP ≤ 56.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (1R,4S)-N-(2-bromo-5-chloro-4-methylphenyl)-1,3,3-trimethylbicyclo[2.2.1]heptan-2-amine?
The IUPAC name of (1R,4S)-N-(2-bromo-5-chloro-4-methylphenyl)-1,3,3-trimethylbicyclo[2.2.1]heptan-2-amine (CID 104723006) is (1R,4S)-N-(2-bromo-5-chloro-4-methylphenyl)-1,3,3-trimethylbicyclo[2.2.1]heptan-2-amine.
What is the SMILES notation for (1R,4S)-N-(2-bromo-5-chloro-4-methylphenyl)-1,3,3-trimethylbicyclo[2.2.1]heptan-2-amine?
The canonical SMILES for (1R,4S)-N-(2-bromo-5-chloro-4-methylphenyl)-1,3,3-trimethylbicyclo[2.2.1]heptan-2-amine is Cc1cc(Br)c(NC2C(C)(C)[C@H]3CC[C@]2(C)C3)cc1Cl.
What is the InChIKey of (1R,4S)-N-(2-bromo-5-chloro-4-methylphenyl)-1,3,3-trimethylbicyclo[2.2.1]heptan-2-amine?
The InChIKey is CGRYHWNDDKOAHP-UERVYEITSA-N. The full InChI is InChI=1S/C17H23BrClN/c1-10-7-12(18)14(8-13(10)19)20-15-16(2,3)11-5-6-17(15,4)9-11/h7-8,11,15,20H,5-6,9H2,1-4H3/t11-,15?,17+/m0/s1.
What are the key properties of (1R,4S)-N-(2-bromo-5-chloro-4-methylphenyl)-1,3,3-trimethylbicyclo[2.2.1]heptan-2-amine?
(1R,4S)-N-(2-bromo-5-chloro-4-methylphenyl)-1,3,3-trimethylbicyclo[2.2.1]heptan-2-amine has a molecular weight of 356.74 g/mol, XLogP of 6.04, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S)-N-(2-bromo-5-chloro-4-methylphenyl)-1,3,3-trimethylbicyclo[2.2.1]heptan-2-amine is sourced from PubChem (CID 104723006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).