(1R,4S)-N-(3-bromophenyl)-1,3,3-trimethylbicyclo[2.2.1]heptan-2-amine

C16H22BrN — CID 113302678

IUPAC(1R,4S)-N-(3-bromophenyl)-1,3,3-trimethylbicyclo[2.2.1]heptan-2-amine
SMILESCC1(C)C(Nc2cccc(Br)c2)[C@]2(C)CC[C@H]1C2
InChIInChI=1S/C16H22BrN/c1-15(2)11-7-8-16(3,10-11)14(15)18-13-6-4-5-12(17)9-13/h4-6,9,11,14,18H,7-8,10H2,1-3H3/t11-,14?,16+/m0/s1
InChIKeyGFDLJMRZUUYHQU-ZIHDAQAOSA-N
MW308.26 g/mol
LogP5.08
Rot. Bonds2

About (1R,4S)-N-(3-bromophenyl)-1,3,3-trimethylbicyclo[2.2.1]heptan-2-amine

(1R,4S)-N-(3-bromophenyl)-1,3,3-trimethylbicyclo[2.2.1]heptan-2-amine (PubChem CID 113302678) has the molecular formula C16H22BrN and a molecular weight of 308.26 g/mol. Its IUPAC name is (1R,4S)-N-(3-bromophenyl)-1,3,3-trimethylbicyclo[2.2.1]heptan-2-amine.

Molecular Properties

Compound Name(1R,4S)-N-(3-bromophenyl)-1,3,3-trimethylbicyclo[2.2.1]heptan-2-amine
PubChem CID113302678
Molecular FormulaC16H22BrN
Molecular Weight308.26 g/mol
Exact Mass307.09
IUPAC Name(1R,4S)-N-(3-bromophenyl)-1,3,3-trimethylbicyclo[2.2.1]heptan-2-amine
SMILESCC1(C)C(Nc2cccc(Br)c2)[C@]2(C)CC[C@H]1C2
InChIInChI=1S/C16H22BrN/c1-15(2)11-7-8-16(3,10-11)14(15)18-13-6-4-5-12(17)9-13/h4-6,9,11,14,18H,7-8,10H2,1-3H3/t11-,14?,16+/m0/s1
InChIKeyGFDLJMRZUUYHQU-ZIHDAQAOSA-N
XLogP5.08
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500308.26
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (1R,4S)-N-(3-bromophenyl)-1,3,3-trimethylbicyclo[2.2.1]heptan-2-amine?
The IUPAC name of (1R,4S)-N-(3-bromophenyl)-1,3,3-trimethylbicyclo[2.2.1]heptan-2-amine (CID 113302678) is (1R,4S)-N-(3-bromophenyl)-1,3,3-trimethylbicyclo[2.2.1]heptan-2-amine.
What is the SMILES notation for (1R,4S)-N-(3-bromophenyl)-1,3,3-trimethylbicyclo[2.2.1]heptan-2-amine?
The canonical SMILES for (1R,4S)-N-(3-bromophenyl)-1,3,3-trimethylbicyclo[2.2.1]heptan-2-amine is CC1(C)C(Nc2cccc(Br)c2)[C@]2(C)CC[C@H]1C2.
What is the InChIKey of (1R,4S)-N-(3-bromophenyl)-1,3,3-trimethylbicyclo[2.2.1]heptan-2-amine?
The InChIKey is GFDLJMRZUUYHQU-ZIHDAQAOSA-N. The full InChI is InChI=1S/C16H22BrN/c1-15(2)11-7-8-16(3,10-11)14(15)18-13-6-4-5-12(17)9-13/h4-6,9,11,14,18H,7-8,10H2,1-3H3/t11-,14?,16+/m0/s1.
What are the key properties of (1R,4S)-N-(3-bromophenyl)-1,3,3-trimethylbicyclo[2.2.1]heptan-2-amine?
(1R,4S)-N-(3-bromophenyl)-1,3,3-trimethylbicyclo[2.2.1]heptan-2-amine has a molecular weight of 308.26 g/mol, XLogP of 5.08, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S)-N-(3-bromophenyl)-1,3,3-trimethylbicyclo[2.2.1]heptan-2-amine is sourced from PubChem (CID 113302678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).