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

C16H21BrClN — CID 115400922

IUPAC(1R,4S)-N-(2-bromo-5-chlorophenyl)-1,3,3-trimethylbicyclo[2.2.1]heptan-2-amine
SMILESCC1(C)C(Nc2cc(Cl)ccc2Br)[C@]2(C)CC[C@H]1C2
InChIInChI=1S/C16H21BrClN/c1-15(2)10-6-7-16(3,9-10)14(15)19-13-8-11(18)4-5-12(13)17/h4-5,8,10,14,19H,6-7,9H2,1-3H3/t10-,14?,16+/m0/s1
InChIKeyHXQRDVIAAGFAFC-KDLAOUEFSA-N
MW342.71 g/mol
LogP5.73
Rot. Bonds2

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

(1R,4S)-N-(2-bromo-5-chlorophenyl)-1,3,3-trimethylbicyclo[2.2.1]heptan-2-amine (PubChem CID 115400922) has the molecular formula C16H21BrClN and a molecular weight of 342.71 g/mol. Its IUPAC name is (1R,4S)-N-(2-bromo-5-chlorophenyl)-1,3,3-trimethylbicyclo[2.2.1]heptan-2-amine.

Molecular Properties

Compound Name(1R,4S)-N-(2-bromo-5-chlorophenyl)-1,3,3-trimethylbicyclo[2.2.1]heptan-2-amine
PubChem CID115400922
Molecular FormulaC16H21BrClN
Molecular Weight342.71 g/mol
Exact Mass341.05
IUPAC Name(1R,4S)-N-(2-bromo-5-chlorophenyl)-1,3,3-trimethylbicyclo[2.2.1]heptan-2-amine
SMILESCC1(C)C(Nc2cc(Cl)ccc2Br)[C@]2(C)CC[C@H]1C2
InChIInChI=1S/C16H21BrClN/c1-15(2)10-6-7-16(3,9-10)14(15)19-13-8-11(18)4-5-12(13)17/h4-5,8,10,14,19H,6-7,9H2,1-3H3/t10-,14?,16+/m0/s1
InChIKeyHXQRDVIAAGFAFC-KDLAOUEFSA-N
XLogP5.73
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 ≤ 55.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze (1R,4S)-N-(2-bromo-5-chlorophenyl)-1,3,3-trimethylbicyclo[2.2.1]heptan-2-amine with MolForge

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Related Compounds

(1R,4S)-N-(2,4-dichlorophenyl)-1,3,3-trimethylbicyclo[2.2.1]heptan-2-amine
CID 115400265
(1R,4S)-N-(2-bromo-5-chloro-4-methylphenyl)-1,3,3-trimethylbicyclo[2.2.1]heptan-2-amine
CID 104723006
3-bromo-N-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)pyridin-4-amine
CID 113452035
(1R,4S)-N-(3,5-dichlorophenyl)-1,3,3-trimethylbicyclo[2.2.1]heptan-2-amine
CID 115400287
4-bromo-1-N,1-N-dimethyl-2-N-[(1R,4S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]benzene-1,2-diamine
CID 115400614
(1R,4S)-N-(5-bromo-2-methoxyphenyl)-1,3,3-trimethylbicyclo[2.2.1]heptan-2-amine
CID 115400729
3-bromo-4-[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]benzenecarbothioamide
CID 82787613
(1R,4S)-N-(3-chloro-2-fluorophenyl)-1,3,3-trimethylbicyclo[2.2.1]heptan-2-amine
CID 115400420
(1R,4S)-N-(3-bromophenyl)-1,3,3-trimethylbicyclo[2.2.1]heptan-2-amine
CID 113302678
N-(4-bromo-3,5-dimethylphenyl)-1,3,3-trimethylbicyclo[2.2.1]heptan-2-amine
CID 107572143
(1R,4S)-N-[(5-bromo-2-fluorophenyl)methyl]-1,3,3-trimethylbicyclo[2.2.1]heptan-2-amine
CID 115400708
5-bromo-6-chloro-N-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)pyrimidin-4-amine
CID 114071750

Frequently Asked Questions

What is the IUPAC name of (1R,4S)-N-(2-bromo-5-chlorophenyl)-1,3,3-trimethylbicyclo[2.2.1]heptan-2-amine?
The IUPAC name of (1R,4S)-N-(2-bromo-5-chlorophenyl)-1,3,3-trimethylbicyclo[2.2.1]heptan-2-amine (CID 115400922) is (1R,4S)-N-(2-bromo-5-chlorophenyl)-1,3,3-trimethylbicyclo[2.2.1]heptan-2-amine.
What is the SMILES notation for (1R,4S)-N-(2-bromo-5-chlorophenyl)-1,3,3-trimethylbicyclo[2.2.1]heptan-2-amine?
The canonical SMILES for (1R,4S)-N-(2-bromo-5-chlorophenyl)-1,3,3-trimethylbicyclo[2.2.1]heptan-2-amine is CC1(C)C(Nc2cc(Cl)ccc2Br)[C@]2(C)CC[C@H]1C2.
What is the InChIKey of (1R,4S)-N-(2-bromo-5-chlorophenyl)-1,3,3-trimethylbicyclo[2.2.1]heptan-2-amine?
The InChIKey is HXQRDVIAAGFAFC-KDLAOUEFSA-N. The full InChI is InChI=1S/C16H21BrClN/c1-15(2)10-6-7-16(3,9-10)14(15)19-13-8-11(18)4-5-12(13)17/h4-5,8,10,14,19H,6-7,9H2,1-3H3/t10-,14?,16+/m0/s1.
What are the key properties of (1R,4S)-N-(2-bromo-5-chlorophenyl)-1,3,3-trimethylbicyclo[2.2.1]heptan-2-amine?
(1R,4S)-N-(2-bromo-5-chlorophenyl)-1,3,3-trimethylbicyclo[2.2.1]heptan-2-amine has a molecular weight of 342.71 g/mol, XLogP of 5.73, 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-chlorophenyl)-1,3,3-trimethylbicyclo[2.2.1]heptan-2-amine is sourced from PubChem (CID 115400922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).