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

C17H24BrN — CID 115400266

IUPAC(1R,4S)-N-(4-bromo-2-methylphenyl)-1,3,3-trimethylbicyclo[2.2.1]heptan-2-amine
SMILESCc1cc(Br)ccc1NC1C(C)(C)[C@H]2CC[C@]1(C)C2
InChIInChI=1S/C17H24BrN/c1-11-9-13(18)5-6-14(11)19-15-16(2,3)12-7-8-17(15,4)10-12/h5-6,9,12,15,19H,7-8,10H2,1-4H3/t12-,15?,17+/m0/s1
InChIKeyUWRRBYPQYJDBPK-CZZJGDGRSA-N
MW322.29 g/mol
LogP5.38
Rot. Bonds2

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

(1R,4S)-N-(4-bromo-2-methylphenyl)-1,3,3-trimethylbicyclo[2.2.1]heptan-2-amine (PubChem CID 115400266) has the molecular formula C17H24BrN and a molecular weight of 322.29 g/mol. Its IUPAC name is (1R,4S)-N-(4-bromo-2-methylphenyl)-1,3,3-trimethylbicyclo[2.2.1]heptan-2-amine.

Molecular Properties

Compound Name(1R,4S)-N-(4-bromo-2-methylphenyl)-1,3,3-trimethylbicyclo[2.2.1]heptan-2-amine
PubChem CID115400266
Molecular FormulaC17H24BrN
Molecular Weight322.29 g/mol
Exact Mass321.11
IUPAC Name(1R,4S)-N-(4-bromo-2-methylphenyl)-1,3,3-trimethylbicyclo[2.2.1]heptan-2-amine
SMILESCc1cc(Br)ccc1NC1C(C)(C)[C@H]2CC[C@]1(C)C2
InChIInChI=1S/C17H24BrN/c1-11-9-13(18)5-6-14(11)19-15-16(2,3)12-7-8-17(15,4)10-12/h5-6,9,12,15,19H,7-8,10H2,1-4H3/t12-,15?,17+/m0/s1
InChIKeyUWRRBYPQYJDBPK-CZZJGDGRSA-N
XLogP5.38
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.29
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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

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Related Compounds

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
(1R,4S)-N-(3-bromophenyl)-1,3,3-trimethylbicyclo[2.2.1]heptan-2-amine
CID 113302678
(1R,4S)-N-(2-bromo-5-chloro-4-methylphenyl)-1,3,3-trimethylbicyclo[2.2.1]heptan-2-amine
CID 104723006
N-(4-bromo-3,5-dimethylphenyl)-1,3,3-trimethylbicyclo[2.2.1]heptan-2-amine
CID 107572143
(1R,4S)-N-(2-bromo-5-chlorophenyl)-1,3,3-trimethylbicyclo[2.2.1]heptan-2-amine
CID 115400922
3-bromo-4-[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]benzenecarbothioamide
CID 82787613
3-bromo-N-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)pyridin-4-amine
CID 113452035
(1R,4S)-N-[(5-bromo-2-fluorophenyl)methyl]-1,3,3-trimethylbicyclo[2.2.1]heptan-2-amine
CID 115400708
2,5-dibromo-N-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)benzamide
CID 114372423
N-(2,6-difluoro-3-methylphenyl)-1,3,3-trimethylbicyclo[2.2.1]heptan-2-amine
CID 82819008
N-(3-bromo-5-methoxyphenyl)-1,3,3-trimethylbicyclo[2.2.1]heptan-2-amine
CID 82857919

Frequently Asked Questions

What is the IUPAC name of (1R,4S)-N-(4-bromo-2-methylphenyl)-1,3,3-trimethylbicyclo[2.2.1]heptan-2-amine?
The IUPAC name of (1R,4S)-N-(4-bromo-2-methylphenyl)-1,3,3-trimethylbicyclo[2.2.1]heptan-2-amine (CID 115400266) is (1R,4S)-N-(4-bromo-2-methylphenyl)-1,3,3-trimethylbicyclo[2.2.1]heptan-2-amine.
What is the SMILES notation for (1R,4S)-N-(4-bromo-2-methylphenyl)-1,3,3-trimethylbicyclo[2.2.1]heptan-2-amine?
The canonical SMILES for (1R,4S)-N-(4-bromo-2-methylphenyl)-1,3,3-trimethylbicyclo[2.2.1]heptan-2-amine is Cc1cc(Br)ccc1NC1C(C)(C)[C@H]2CC[C@]1(C)C2.
What is the InChIKey of (1R,4S)-N-(4-bromo-2-methylphenyl)-1,3,3-trimethylbicyclo[2.2.1]heptan-2-amine?
The InChIKey is UWRRBYPQYJDBPK-CZZJGDGRSA-N. The full InChI is InChI=1S/C17H24BrN/c1-11-9-13(18)5-6-14(11)19-15-16(2,3)12-7-8-17(15,4)10-12/h5-6,9,12,15,19H,7-8,10H2,1-4H3/t12-,15?,17+/m0/s1.
What are the key properties of (1R,4S)-N-(4-bromo-2-methylphenyl)-1,3,3-trimethylbicyclo[2.2.1]heptan-2-amine?
(1R,4S)-N-(4-bromo-2-methylphenyl)-1,3,3-trimethylbicyclo[2.2.1]heptan-2-amine has a molecular weight of 322.29 g/mol, XLogP of 5.38, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S)-N-(4-bromo-2-methylphenyl)-1,3,3-trimethylbicyclo[2.2.1]heptan-2-amine is sourced from PubChem (CID 115400266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).