N-[(3-bromothiophen-2-yl)methyl]-2,6,6-trimethylbicyclo[3.1.1]heptan-3-amine

C15H22BrNS — CID 123762317

IUPACN-[(3-bromothiophen-2-yl)methyl]-2,6,6-trimethylbicyclo[3.1.1]heptan-3-amine
SMILESCC1C(NCc2sccc2Br)CC2CC1C2(C)C
InChIInChI=1S/C15H22BrNS/c1-9-11-6-10(15(11,2)3)7-13(9)17-8-14-12(16)4-5-18-14/h4-5,9-11,13,17H,6-8H2,1-3H3
InChIKeyFYQOVLPZALXFAU-UHFFFAOYSA-N
MW328.32 g/mol
LogP4.67
Rot. Bonds3

About N-[(3-bromothiophen-2-yl)methyl]-2,6,6-trimethylbicyclo[3.1.1]heptan-3-amine

N-[(3-bromothiophen-2-yl)methyl]-2,6,6-trimethylbicyclo[3.1.1]heptan-3-amine (PubChem CID 123762317) has the molecular formula C15H22BrNS and a molecular weight of 328.32 g/mol. Its IUPAC name is N-[(3-bromothiophen-2-yl)methyl]-2,6,6-trimethylbicyclo[3.1.1]heptan-3-amine.

Molecular Properties

Compound NameN-[(3-bromothiophen-2-yl)methyl]-2,6,6-trimethylbicyclo[3.1.1]heptan-3-amine
PubChem CID123762317
Molecular FormulaC15H22BrNS
Molecular Weight328.32 g/mol
Exact Mass327.07
IUPAC NameN-[(3-bromothiophen-2-yl)methyl]-2,6,6-trimethylbicyclo[3.1.1]heptan-3-amine
SMILESCC1C(NCc2sccc2Br)CC2CC1C2(C)C
InChIInChI=1S/C15H22BrNS/c1-9-11-6-10(15(11,2)3)7-13(9)17-8-14-12(16)4-5-18-14/h4-5,9-11,13,17H,6-8H2,1-3H3
InChIKeyFYQOVLPZALXFAU-UHFFFAOYSA-N
XLogP4.67
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.32
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze N-[(3-bromothiophen-2-yl)methyl]-2,6,6-trimethylbicyclo[3.1.1]heptan-3-amine with MolForge

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Launch Full Analysis

Related Compounds

(1S,2R,3R,5R)-N-[(5-tert-butylthiophen-2-yl)methyl]-2,6,6-trimethylbicyclo[3.1.1]heptan-3-amine
CID 145954470
(1S,2R,3R,5R)-2,6,6-trimethyl-N-[(5-methylthiophen-2-yl)methyl]bicyclo[3.1.1]heptan-3-amine
CID 145954636
(1S,2R,3R,5R)-N-[(3-cyclopentylthiophen-2-yl)methyl]-2,6,6-trimethylbicyclo[3.1.1]heptan-3-amine
CID 145956763
(1S,2R,3R,5R)-2,6,6-trimethyl-N-[(4-methylthiophen-2-yl)methyl]bicyclo[3.1.1]heptan-3-amine
CID 145957084
(1S,2R,3R,5R)-N-[(4-cyclohexylthiophen-2-yl)methyl]-2,6,6-trimethylbicyclo[3.1.1]heptan-3-amine
CID 145958713
(1S,2R,3R,5R)-N-[(3-cyclopropylthiophen-2-yl)methyl]-2,6,6-trimethylbicyclo[3.1.1]heptan-3-amine
CID 145958765
(1S,2R,3R,5R)-N-[[5-(5-bromothiophen-2-yl)thiophen-2-yl]methyl]-2,6,6-trimethylbicyclo[3.1.1]heptan-3-amine
CID 145959018
(1S,2R,3R,5R)-N-[(4-butylthiophen-2-yl)methyl]-2,6,6-trimethylbicyclo[3.1.1]heptan-3-amine
CID 145973845
(1S,2R,3R,5R)-N-[(3-cyclohexylthiophen-2-yl)methyl]-2,6,6-trimethylbicyclo[3.1.1]heptan-3-amine
CID 145949287
(1S,2R,3R,5R)-N-[(4-cyclopentylthiophen-2-yl)methyl]-2,6,6-trimethylbicyclo[3.1.1]heptan-3-amine
CID 145949837
(1S,2R,3R,5R)-N-[(4-cyclopropylthiophen-2-yl)methyl]-2,6,6-trimethylbicyclo[3.1.1]heptan-3-amine
CID 145950426
(1S,2R,3R,5R)-N-[(4-bromothiophen-2-yl)methyl]-2,6,6-trimethylbicyclo[3.1.1]heptan-3-amine
CID 145950650

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromothiophen-2-yl)methyl]-2,6,6-trimethylbicyclo[3.1.1]heptan-3-amine?
The IUPAC name of N-[(3-bromothiophen-2-yl)methyl]-2,6,6-trimethylbicyclo[3.1.1]heptan-3-amine (CID 123762317) is N-[(3-bromothiophen-2-yl)methyl]-2,6,6-trimethylbicyclo[3.1.1]heptan-3-amine.
What is the SMILES notation for N-[(3-bromothiophen-2-yl)methyl]-2,6,6-trimethylbicyclo[3.1.1]heptan-3-amine?
The canonical SMILES for N-[(3-bromothiophen-2-yl)methyl]-2,6,6-trimethylbicyclo[3.1.1]heptan-3-amine is CC1C(NCc2sccc2Br)CC2CC1C2(C)C.
What is the InChIKey of N-[(3-bromothiophen-2-yl)methyl]-2,6,6-trimethylbicyclo[3.1.1]heptan-3-amine?
The InChIKey is FYQOVLPZALXFAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BrNS/c1-9-11-6-10(15(11,2)3)7-13(9)17-8-14-12(16)4-5-18-14/h4-5,9-11,13,17H,6-8H2,1-3H3.
What are the key properties of N-[(3-bromothiophen-2-yl)methyl]-2,6,6-trimethylbicyclo[3.1.1]heptan-3-amine?
N-[(3-bromothiophen-2-yl)methyl]-2,6,6-trimethylbicyclo[3.1.1]heptan-3-amine has a molecular weight of 328.32 g/mol, XLogP of 4.67, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromothiophen-2-yl)methyl]-2,6,6-trimethylbicyclo[3.1.1]heptan-3-amine is sourced from PubChem (CID 123762317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).