N-(4-bromo-3-methoxyphenyl)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-amine

C17H24BrNO — CID 82857334

IUPACN-(4-bromo-3-methoxyphenyl)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-amine
SMILESCOc1cc(NC2CC3CCC2(C)C3(C)C)ccc1Br
InChIInChI=1S/C17H24BrNO/c1-16(2)11-7-8-17(16,3)15(9-11)19-12-5-6-13(18)14(10-12)20-4/h5-6,10-11,15,19H,7-9H2,1-4H3
InChIKeyDTKCIAUSKAALSJ-UHFFFAOYSA-N
MW338.29 g/mol
LogP5.08
Rot. Bonds3

About N-(4-bromo-3-methoxyphenyl)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-amine

N-(4-bromo-3-methoxyphenyl)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-amine (PubChem CID 82857334) has the molecular formula C17H24BrNO and a molecular weight of 338.29 g/mol. Its IUPAC name is N-(4-bromo-3-methoxyphenyl)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-amine.

Molecular Properties

Compound NameN-(4-bromo-3-methoxyphenyl)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-amine
PubChem CID82857334
Molecular FormulaC17H24BrNO
Molecular Weight338.29 g/mol
Exact Mass337.10
IUPAC NameN-(4-bromo-3-methoxyphenyl)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-amine
SMILESCOc1cc(NC2CC3CCC2(C)C3(C)C)ccc1Br
InChIInChI=1S/C17H24BrNO/c1-16(2)11-7-8-17(16,3)15(9-11)19-12-5-6-13(18)14(10-12)20-4/h5-6,10-11,15,19H,7-9H2,1-4H3
InChIKeyDTKCIAUSKAALSJ-UHFFFAOYSA-N
XLogP5.08
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.29
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-bromo-N-(2,2-dimethylcyclohexyl)-3-methoxyaniline
CID 82858064
N-(2-methoxy-5-methylphenyl)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-amine
CID 63422790
(1S,2R,4R)-1,7,7-trimethyl-N-phenylbicyclo[2.2.1]heptan-2-amine
CID 22629760
N-(2,4-dibromophenyl)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-amine
CID 63427171
N-(2-bromo-4-fluorophenyl)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-amine
CID 63421949
N-(2-bromo-4-chlorophenyl)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-amine
CID 81264327
2-chloro-4-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]benzonitrile
CID 63423457
N-(4-bromo-3-methoxyphenyl)cycloheptanamine
CID 82858294
[4-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]phenyl]urea
CID 63022469
4-bromo-3-methoxy-N-[2-(trifluoromethyl)cyclohexyl]aniline
CID 82857596
4-bromo-3-methoxy-N-(4-methoxycyclohexyl)aniline
CID 113414428
2,6-dichloro-4-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]phenol
CID 107679442

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-3-methoxyphenyl)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-amine?
The IUPAC name of N-(4-bromo-3-methoxyphenyl)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-amine (CID 82857334) is N-(4-bromo-3-methoxyphenyl)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-amine.
What is the SMILES notation for N-(4-bromo-3-methoxyphenyl)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-amine?
The canonical SMILES for N-(4-bromo-3-methoxyphenyl)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-amine is COc1cc(NC2CC3CCC2(C)C3(C)C)ccc1Br.
What is the InChIKey of N-(4-bromo-3-methoxyphenyl)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-amine?
The InChIKey is DTKCIAUSKAALSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24BrNO/c1-16(2)11-7-8-17(16,3)15(9-11)19-12-5-6-13(18)14(10-12)20-4/h5-6,10-11,15,19H,7-9H2,1-4H3.
What are the key properties of N-(4-bromo-3-methoxyphenyl)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-amine?
N-(4-bromo-3-methoxyphenyl)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-amine has a molecular weight of 338.29 g/mol, XLogP of 5.08, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-3-methoxyphenyl)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-amine is sourced from PubChem (CID 82857334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).