(1R,2R,3R,5R)-2,6,6-trimethyl-N-[(3-methylthiophen-2-yl)methyl]bicyclo[3.1.1]heptan-3-amine

C16H25NS — CID 71569286

IUPAC(1R,2R,3R,5R)-2,6,6-trimethyl-N-[(3-methylthiophen-2-yl)methyl]bicyclo[3.1.1]heptan-3-amine
SMILESCc1ccsc1CN[C@@H]1C[C@H]2C[C@H]([C@H]1C)C2(C)C
InChIInChI=1S/C16H25NS/c1-10-5-6-18-15(10)9-17-14-8-12-7-13(11(14)2)16(12,3)4/h5-6,11-14,17H,7-9H2,1-4H3/t11-,12-,13-,14-/m1/s1
InChIKeyPWYQTNIAALVBOS-AAVRWANBSA-N
MW263.45 g/mol
LogP4.22
Rot. Bonds3

About (1R,2R,3R,5R)-2,6,6-trimethyl-N-[(3-methylthiophen-2-yl)methyl]bicyclo[3.1.1]heptan-3-amine

(1R,2R,3R,5R)-2,6,6-trimethyl-N-[(3-methylthiophen-2-yl)methyl]bicyclo[3.1.1]heptan-3-amine (PubChem CID 71569286) has the molecular formula C16H25NS and a molecular weight of 263.45 g/mol. Its IUPAC name is (1R,2R,3R,5R)-2,6,6-trimethyl-N-[(3-methylthiophen-2-yl)methyl]bicyclo[3.1.1]heptan-3-amine.

Molecular Properties

Compound Name(1R,2R,3R,5R)-2,6,6-trimethyl-N-[(3-methylthiophen-2-yl)methyl]bicyclo[3.1.1]heptan-3-amine
PubChem CID71569286
Molecular FormulaC16H25NS
Molecular Weight263.45 g/mol
Exact Mass263.17
IUPAC Name(1R,2R,3R,5R)-2,6,6-trimethyl-N-[(3-methylthiophen-2-yl)methyl]bicyclo[3.1.1]heptan-3-amine
SMILESCc1ccsc1CN[C@@H]1C[C@H]2C[C@H]([C@H]1C)C2(C)C
InChIInChI=1S/C16H25NS/c1-10-5-6-18-15(10)9-17-14-8-12-7-13(11(14)2)16(12,3)4/h5-6,11-14,17H,7-9H2,1-4H3/t11-,12-,13-,14-/m1/s1
InChIKeyPWYQTNIAALVBOS-AAVRWANBSA-N
XLogP4.22
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.45
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (1R,2R,3R,5R)-2,6,6-trimethyl-N-[(3-methylthiophen-2-yl)methyl]bicyclo[3.1.1]heptan-3-amine with MolForge

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Launch Full Analysis

Related Compounds

N-[(3-bromothiophen-2-yl)methyl]-2,6,6-trimethylbicyclo[3.1.1]heptan-3-amine
CID 123762317
2-methyl-N-[(3-methylthiophen-2-yl)methyl]cyclopropan-1-amine
CID 62397682
(1S,2S,3R)-2,3-dimethyl-N-[(3-methylthiophen-2-yl)methyl]cyclohexan-1-amine
CID 11923130
(1R,2R,3S)-2,3-dimethyl-N-[(3-methylthiophen-2-yl)methyl]cyclohexan-1-amine
CID 7839003
(1R,2S,3R)-2,3-dimethyl-N-[(3-methylthiophen-2-yl)methyl]cyclohexan-1-amine
CID 11923126
(1R,2R,3R,5S)-N-[(3-cyclopropyl-5-methoxythiophen-2-yl)methyl]-2,6,6-trimethylbicyclo[3.1.1]heptan-3-amine
CID 141486184
(1S,2S,3S,5R)-N-[(3-chlorophenyl)methyl]-2,6,6-trimethylbicyclo[3.1.1]heptan-3-amine
CID 155105315
(3-methylthiophen-2-yl)-[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]methanol
CID 138393597
N-[(3-methylthiophen-2-yl)methyl]cyclopent-3-en-1-amine
CID 115696483
2-cyclopropyl-N-[(3-methylthiophen-2-yl)methyl]oxolan-3-amine
CID 103864495
N-[(3-methylthiophen-2-yl)methyl]adamantan-1-amine chloride
CID 53350965
(1R,2R,3R)-N,2,6,6-tetramethylbicyclo[3.1.1]heptan-3-amine
CID 91355688

Frequently Asked Questions

What is the IUPAC name of (1R,2R,3R,5R)-2,6,6-trimethyl-N-[(3-methylthiophen-2-yl)methyl]bicyclo[3.1.1]heptan-3-amine?
The IUPAC name of (1R,2R,3R,5R)-2,6,6-trimethyl-N-[(3-methylthiophen-2-yl)methyl]bicyclo[3.1.1]heptan-3-amine (CID 71569286) is (1R,2R,3R,5R)-2,6,6-trimethyl-N-[(3-methylthiophen-2-yl)methyl]bicyclo[3.1.1]heptan-3-amine.
What is the SMILES notation for (1R,2R,3R,5R)-2,6,6-trimethyl-N-[(3-methylthiophen-2-yl)methyl]bicyclo[3.1.1]heptan-3-amine?
The canonical SMILES for (1R,2R,3R,5R)-2,6,6-trimethyl-N-[(3-methylthiophen-2-yl)methyl]bicyclo[3.1.1]heptan-3-amine is Cc1ccsc1CN[C@@H]1C[C@H]2C[C@H]([C@H]1C)C2(C)C.
What is the InChIKey of (1R,2R,3R,5R)-2,6,6-trimethyl-N-[(3-methylthiophen-2-yl)methyl]bicyclo[3.1.1]heptan-3-amine?
The InChIKey is PWYQTNIAALVBOS-AAVRWANBSA-N. The full InChI is InChI=1S/C16H25NS/c1-10-5-6-18-15(10)9-17-14-8-12-7-13(11(14)2)16(12,3)4/h5-6,11-14,17H,7-9H2,1-4H3/t11-,12-,13-,14-/m1/s1.
What are the key properties of (1R,2R,3R,5R)-2,6,6-trimethyl-N-[(3-methylthiophen-2-yl)methyl]bicyclo[3.1.1]heptan-3-amine?
(1R,2R,3R,5R)-2,6,6-trimethyl-N-[(3-methylthiophen-2-yl)methyl]bicyclo[3.1.1]heptan-3-amine has a molecular weight of 263.45 g/mol, XLogP of 4.22, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3R,5R)-2,6,6-trimethyl-N-[(3-methylthiophen-2-yl)methyl]bicyclo[3.1.1]heptan-3-amine is sourced from PubChem (CID 71569286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).