2-[[3-(3,3-dimethylcyclohexyl)phenyl]methyl]pyrrolidine

C19H29N — CID 117431700

IUPAC2-[[3-(3,3-dimethylcyclohexyl)phenyl]methyl]pyrrolidine
SMILESCC1(C)CCCC(c2cccc(CC3CCCN3)c2)C1
InChIInChI=1S/C19H29N/c1-19(2)10-4-8-17(14-19)16-7-3-6-15(12-16)13-18-9-5-11-20-18/h3,6-7,12,17-18,20H,4-5,8-11,13-14H2,1-2H3
InChIKeyGPITUYXXMZAYNA-UHFFFAOYSA-N
MW271.45 g/mol
LogP4.66
Rot. Bonds3

About 2-[[3-(3,3-dimethylcyclohexyl)phenyl]methyl]pyrrolidine

2-[[3-(3,3-dimethylcyclohexyl)phenyl]methyl]pyrrolidine (PubChem CID 117431700) has the molecular formula C19H29N and a molecular weight of 271.45 g/mol. Its IUPAC name is 2-[[3-(3,3-dimethylcyclohexyl)phenyl]methyl]pyrrolidine.

Molecular Properties

Compound Name2-[[3-(3,3-dimethylcyclohexyl)phenyl]methyl]pyrrolidine
PubChem CID117431700
Molecular FormulaC19H29N
Molecular Weight271.45 g/mol
Exact Mass271.23
IUPAC Name2-[[3-(3,3-dimethylcyclohexyl)phenyl]methyl]pyrrolidine
SMILESCC1(C)CCCC(c2cccc(CC3CCCN3)c2)C1
InChIInChI=1S/C19H29N/c1-19(2)10-4-8-17(14-19)16-7-3-6-15(12-16)13-18-9-5-11-20-18/h3,6-7,12,17-18,20H,4-5,8-11,13-14H2,1-2H3
InChIKeyGPITUYXXMZAYNA-UHFFFAOYSA-N
XLogP4.66
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.45
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

2-[[4-(3,3-dimethylcyclohexyl)phenyl]methyl]piperidine
CID 117460005
1-methyl-3-[3-(pyrrolidin-2-ylmethyl)phenyl]piperidine
CID 116988811
1-[3-(pyrrolidin-2-ylmethyl)phenyl]cyclopropan-1-ol
CID 117118207
(2S)-2-[(3-chlorophenyl)methyl]pyrrolidine
CID 7022802
2-[(3-cyclobutylphenyl)methyl]-5-methylpiperidine
CID 114605657
1-[3-(3,3-dimethylcyclohexyl)phenyl]cyclopropan-1-ol
CID 117363257
2-[[3-(2,2-difluoropropyl)phenyl]methyl]pyrrolidine
CID 117351207
[1-[3-(3,3-dimethylcyclohexyl)phenyl]cyclopropyl]methanamine
CID 117397255
2-[[3-(2,2,2-trifluoroethyl)phenyl]methyl]pyrrolidine
CID 117359786
2-[(3-fluorophenyl)methyl]azepane
CID 62544707
2-amino-1-[3-(3,3-dimethylcyclohexyl)phenyl]ethanol
CID 117372106
2-[(3-methylsulfanylphenyl)methyl]piperidine
CID 117317206

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(3,3-dimethylcyclohexyl)phenyl]methyl]pyrrolidine?
The IUPAC name of 2-[[3-(3,3-dimethylcyclohexyl)phenyl]methyl]pyrrolidine (CID 117431700) is 2-[[3-(3,3-dimethylcyclohexyl)phenyl]methyl]pyrrolidine.
What is the SMILES notation for 2-[[3-(3,3-dimethylcyclohexyl)phenyl]methyl]pyrrolidine?
The canonical SMILES for 2-[[3-(3,3-dimethylcyclohexyl)phenyl]methyl]pyrrolidine is CC1(C)CCCC(c2cccc(CC3CCCN3)c2)C1.
What is the InChIKey of 2-[[3-(3,3-dimethylcyclohexyl)phenyl]methyl]pyrrolidine?
The InChIKey is GPITUYXXMZAYNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N/c1-19(2)10-4-8-17(14-19)16-7-3-6-15(12-16)13-18-9-5-11-20-18/h3,6-7,12,17-18,20H,4-5,8-11,13-14H2,1-2H3.
What are the key properties of 2-[[3-(3,3-dimethylcyclohexyl)phenyl]methyl]pyrrolidine?
2-[[3-(3,3-dimethylcyclohexyl)phenyl]methyl]pyrrolidine has a molecular weight of 271.45 g/mol, XLogP of 4.66, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(3,3-dimethylcyclohexyl)phenyl]methyl]pyrrolidine is sourced from PubChem (CID 117431700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).