3-[(2-tert-butyl-3H-inden-5-yl)methyl]-N-methyl-N-propan-2-ylcyclobutan-1-amine

C22H33N — CID 166996941

IUPAC3-[(2-tert-butyl-3H-inden-5-yl)methyl]-N-methyl-N-propan-2-ylcyclobutan-1-amine
SMILESCC(C)N(C)C1CC(Cc2ccc3c(c2)CC(C(C)(C)C)=C3)C1
InChIInChI=1S/C22H33N/c1-15(2)23(6)21-11-17(12-21)9-16-7-8-18-13-20(22(3,4)5)14-19(18)10-16/h7-8,10,13,15,17,21H,9,11-12,14H2,1-6H3
InChIKeyCLXDOJRLPWSWSF-UHFFFAOYSA-N
MW311.51 g/mol
LogP5.33
Rot. Bonds4

About 3-[(2-tert-butyl-3H-inden-5-yl)methyl]-N-methyl-N-propan-2-ylcyclobutan-1-amine

3-[(2-tert-butyl-3H-inden-5-yl)methyl]-N-methyl-N-propan-2-ylcyclobutan-1-amine (PubChem CID 166996941) has the molecular formula C22H33N and a molecular weight of 311.51 g/mol. Its IUPAC name is 3-[(2-tert-butyl-3H-inden-5-yl)methyl]-N-methyl-N-propan-2-ylcyclobutan-1-amine.

Molecular Properties

Compound Name3-[(2-tert-butyl-3H-inden-5-yl)methyl]-N-methyl-N-propan-2-ylcyclobutan-1-amine
PubChem CID166996941
Molecular FormulaC22H33N
Molecular Weight311.51 g/mol
Exact Mass311.26
IUPAC Name3-[(2-tert-butyl-3H-inden-5-yl)methyl]-N-methyl-N-propan-2-ylcyclobutan-1-amine
SMILESCC(C)N(C)C1CC(Cc2ccc3c(c2)CC(C(C)(C)C)=C3)C1
InChIInChI=1S/C22H33N/c1-15(2)23(6)21-11-17(12-21)9-16-7-8-18-13-20(22(3,4)5)14-19(18)10-16/h7-8,10,13,15,17,21H,9,11-12,14H2,1-6H3
InChIKeyCLXDOJRLPWSWSF-UHFFFAOYSA-N
XLogP5.33
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500311.51
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1-[3-(3H-Inden-1-yl)-propyl]-3,3-dimethyl-piperidine
CID 10686061
3-(3,4-Dimethylphenyl)-1-propylpiperidine
CID 10561521
3-(2,4-Dimethylphenyl)-1-propylpiperidine
CID 10633305
3-(2,5-Dimethyl-phenyl)-1-propyl-piperidine
CID 10847137
Piperidine, 3,5-dimethyl-1-(3-(4-(1,1-dimethylethyl)phenyl)-2-methylpropyl)-
CID 3051197
(2R)-2-methyl-1-[2-(2,4,6-trimethylphenyl)ethyl]pyrrolidine
CID 44456292
(2S)-2-methyl-1-[2-(2,4,6-trimethylphenyl)ethyl]pyrrolidine
CID 44456333
Piperidine, 1-(3-(4-(1,1-dimethylethyl)phenyl)-2-methylpropyl)-4-ethyl-
CID 3051198
Piperidine, 1-(3-(4-(1,1-dimethylethyl)phenyl)-2-methylpropyl)-3-ethyl-
CID 3051199
1-{3-[4-(Tert-butyl)phenyl]-2-methylpropyl}-3-methylpiperidine
CID 487663
US11214540, Example 33
CID 142475112
1H-Azepine, hexahydro-1-(3-(4-(1,1-dimethylethyl)phenyl)-2-methylpropyl)-3,5,5-trimethyl-
CID 3053269

Frequently Asked Questions

What is the IUPAC name of 3-[(2-tert-butyl-3H-inden-5-yl)methyl]-N-methyl-N-propan-2-ylcyclobutan-1-amine?
The IUPAC name of 3-[(2-tert-butyl-3H-inden-5-yl)methyl]-N-methyl-N-propan-2-ylcyclobutan-1-amine (CID 166996941) is 3-[(2-tert-butyl-3H-inden-5-yl)methyl]-N-methyl-N-propan-2-ylcyclobutan-1-amine.
What is the SMILES notation for 3-[(2-tert-butyl-3H-inden-5-yl)methyl]-N-methyl-N-propan-2-ylcyclobutan-1-amine?
The canonical SMILES for 3-[(2-tert-butyl-3H-inden-5-yl)methyl]-N-methyl-N-propan-2-ylcyclobutan-1-amine is CC(C)N(C)C1CC(Cc2ccc3c(c2)CC(C(C)(C)C)=C3)C1.
What is the InChIKey of 3-[(2-tert-butyl-3H-inden-5-yl)methyl]-N-methyl-N-propan-2-ylcyclobutan-1-amine?
The InChIKey is CLXDOJRLPWSWSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N/c1-15(2)23(6)21-11-17(12-21)9-16-7-8-18-13-20(22(3,4)5)14-19(18)10-16/h7-8,10,13,15,17,21H,9,11-12,14H2,1-6H3.
What are the key properties of 3-[(2-tert-butyl-3H-inden-5-yl)methyl]-N-methyl-N-propan-2-ylcyclobutan-1-amine?
3-[(2-tert-butyl-3H-inden-5-yl)methyl]-N-methyl-N-propan-2-ylcyclobutan-1-amine has a molecular weight of 311.51 g/mol, XLogP of 5.33, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-tert-butyl-3H-inden-5-yl)methyl]-N-methyl-N-propan-2-ylcyclobutan-1-amine is sourced from PubChem (CID 166996941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).