(1S,2R,3R,5R)-N-[(5-tert-butylthiophen-2-yl)methyl]-2,6,6-trimethylbicyclo[3.1.1]heptan-3-amine

C19H31NS — CID 145954470

IUPAC(1S,2R,3R,5R)-N-[(5-tert-butylthiophen-2-yl)methyl]-2,6,6-trimethylbicyclo[3.1.1]heptan-3-amine
SMILESC[C@@H]1[C@@H]2C[C@@H](C2(C)C)C[C@H]1NCC3=CC=C(S3)C(C)(C)C
InChIInChI=1S/C19H31NS/c1-12-15-9-13(19(15,5)6)10-16(12)20-11-14-7-8-17(21-14)18(2,3)4/h7-8,12-13,15-16,20H,9-11H2,1-6H3/t12-,13-,15+,16-/m1/s1
InChIKeyQGDUEOKVEXICPO-LUYZLQTOSA-N
MW305.50 g/mol
LogP5.70
Rot. Bonds4

About (1S,2R,3R,5R)-N-[(5-tert-butylthiophen-2-yl)methyl]-2,6,6-trimethylbicyclo[3.1.1]heptan-3-amine

(1S,2R,3R,5R)-N-[(5-tert-butylthiophen-2-yl)methyl]-2,6,6-trimethylbicyclo[3.1.1]heptan-3-amine (PubChem CID 145954470) has the molecular formula C19H31NS and a molecular weight of 305.50 g/mol. Its IUPAC name is (1S,2R,3R,5R)-N-[(5-tert-butylthiophen-2-yl)methyl]-2,6,6-trimethylbicyclo[3.1.1]heptan-3-amine.

Molecular Properties

Compound Name(1S,2R,3R,5R)-N-[(5-tert-butylthiophen-2-yl)methyl]-2,6,6-trimethylbicyclo[3.1.1]heptan-3-amine
PubChem CID145954470
Molecular FormulaC19H31NS
Molecular Weight305.50 g/mol
Exact Mass305.22
IUPAC Name(1S,2R,3R,5R)-N-[(5-tert-butylthiophen-2-yl)methyl]-2,6,6-trimethylbicyclo[3.1.1]heptan-3-amine
SMILESC[C@@H]1[C@@H]2C[C@@H](C2(C)C)C[C@H]1NCC3=CC=C(S3)C(C)(C)C
InChIInChI=1S/C19H31NS/c1-12-15-9-13(19(15,5)6)10-16(12)20-11-14-7-8-17(21-14)18(2,3)4/h7-8,12-13,15-16,20H,9-11H2,1-6H3/t12-,13-,15+,16-/m1/s1
InChIKeyQGDUEOKVEXICPO-LUYZLQTOSA-N
XLogP5.70
TPSA40.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity384

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500305.50
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (1S,2R,3R,5R)-N-[(5-tert-butylthiophen-2-yl)methyl]-2,6,6-trimethylbicyclo[3.1.1]heptan-3-amine with MolForge

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Related Compounds

(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
N-[(3-methylthiophen-2-yl)methyl]adamantan-2-amine;hydrochloride
CID 16192628
(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 (1S,2R,3R,5R)-N-[(5-tert-butylthiophen-2-yl)methyl]-2,6,6-trimethylbicyclo[3.1.1]heptan-3-amine?
The IUPAC name of (1S,2R,3R,5R)-N-[(5-tert-butylthiophen-2-yl)methyl]-2,6,6-trimethylbicyclo[3.1.1]heptan-3-amine (CID 145954470) is (1S,2R,3R,5R)-N-[(5-tert-butylthiophen-2-yl)methyl]-2,6,6-trimethylbicyclo[3.1.1]heptan-3-amine.
What is the SMILES notation for (1S,2R,3R,5R)-N-[(5-tert-butylthiophen-2-yl)methyl]-2,6,6-trimethylbicyclo[3.1.1]heptan-3-amine?
The canonical SMILES for (1S,2R,3R,5R)-N-[(5-tert-butylthiophen-2-yl)methyl]-2,6,6-trimethylbicyclo[3.1.1]heptan-3-amine is C[C@@H]1[C@@H]2C[C@@H](C2(C)C)C[C@H]1NCC3=CC=C(S3)C(C)(C)C.
What is the InChIKey of (1S,2R,3R,5R)-N-[(5-tert-butylthiophen-2-yl)methyl]-2,6,6-trimethylbicyclo[3.1.1]heptan-3-amine?
The InChIKey is QGDUEOKVEXICPO-LUYZLQTOSA-N. The full InChI is InChI=1S/C19H31NS/c1-12-15-9-13(19(15,5)6)10-16(12)20-11-14-7-8-17(21-14)18(2,3)4/h7-8,12-13,15-16,20H,9-11H2,1-6H3/t12-,13-,15+,16-/m1/s1.
What are the key properties of (1S,2R,3R,5R)-N-[(5-tert-butylthiophen-2-yl)methyl]-2,6,6-trimethylbicyclo[3.1.1]heptan-3-amine?
(1S,2R,3R,5R)-N-[(5-tert-butylthiophen-2-yl)methyl]-2,6,6-trimethylbicyclo[3.1.1]heptan-3-amine has a molecular weight of 305.50 g/mol, XLogP of 5.70, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3R,5R)-N-[(5-tert-butylthiophen-2-yl)methyl]-2,6,6-trimethylbicyclo[3.1.1]heptan-3-amine is sourced from PubChem (CID 145954470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).