2-[4-(5,5-dimethylhexyl)phenyl]pyrrolidine;2-methylpropane

C22H39N — CID 166169217

IUPAC2-[4-(5,5-dimethylhexyl)phenyl]pyrrolidine;2-methylpropane
SMILESCC(C)(C)CCCCc1ccc(C2CCCN2)cc1.CC(C)C
InChIInChI=1S/C18H29N.C4H10/c1-18(2,3)13-5-4-7-15-9-11-16(12-10-15)17-8-6-14-19-17;1-4(2)3/h9-12,17,19H,4-8,13-14H2,1-3H3;4H,1-3H3
InChIKeyDUVIPCXDBAMJCG-UHFFFAOYSA-N
MW317.56 g/mol
LogP6.53
Rot. Bonds5

About 2-[4-(5,5-dimethylhexyl)phenyl]pyrrolidine;2-methylpropane

2-[4-(5,5-dimethylhexyl)phenyl]pyrrolidine;2-methylpropane (PubChem CID 166169217) has the molecular formula C22H39N and a molecular weight of 317.56 g/mol. Its IUPAC name is 2-[4-(5,5-dimethylhexyl)phenyl]pyrrolidine;2-methylpropane.

Molecular Properties

Compound Name2-[4-(5,5-dimethylhexyl)phenyl]pyrrolidine;2-methylpropane
PubChem CID166169217
Molecular FormulaC22H39N
Molecular Weight317.56 g/mol
Exact Mass317.31
IUPAC Name2-[4-(5,5-dimethylhexyl)phenyl]pyrrolidine;2-methylpropane
SMILESCC(C)(C)CCCCc1ccc(C2CCCN2)cc1.CC(C)C
InChIInChI=1S/C18H29N.C4H10/c1-18(2,3)13-5-4-7-15-9-11-16(12-10-15)17-8-6-14-19-17;1-4(2)3/h9-12,17,19H,4-8,13-14H2,1-3H3;4H,1-3H3
InChIKeyDUVIPCXDBAMJCG-UHFFFAOYSA-N
XLogP6.53
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500317.56
LogP ≤ 56.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-methyl-4-(4-pyrrolidin-2-ylphenyl)butan-2-ol
CID 117116746
2-[4-(3-methoxy-3-methylbutyl)phenyl]pyrrolidine
CID 117116747
2-[4-(3-fluoropropyl)phenyl]piperidine
CID 117316921
2-[4-(2-methoxy-2-methylpropyl)phenyl]pyrrolidine
CID 117116726
1-(4-piperidin-2-ylphenyl)propan-2-ol
CID 117313125
2-(4-butylphenyl)azetidine
CID 55273387
(2R)-2-(4-benzylphenyl)pyrrolidine
CID 66519680
(2R)-2-(4-methylphenyl)pyrrolidine
CID 7047871
2-(4-tert-butylphenyl)piperidine
CID 4137790
(2S)-2-(4-propan-2-yloxyphenyl)pyrrolidine
CID 66518885
1-[(4-pyrrolidin-2-ylphenyl)methyl]piperazine
CID 117366264
2-[4-(2-methylpropoxy)phenyl]pyrrolidine
CID 77131626

Frequently Asked Questions

What is the IUPAC name of 2-[4-(5,5-dimethylhexyl)phenyl]pyrrolidine;2-methylpropane?
The IUPAC name of 2-[4-(5,5-dimethylhexyl)phenyl]pyrrolidine;2-methylpropane (CID 166169217) is 2-[4-(5,5-dimethylhexyl)phenyl]pyrrolidine;2-methylpropane.
What is the SMILES notation for 2-[4-(5,5-dimethylhexyl)phenyl]pyrrolidine;2-methylpropane?
The canonical SMILES for 2-[4-(5,5-dimethylhexyl)phenyl]pyrrolidine;2-methylpropane is CC(C)(C)CCCCc1ccc(C2CCCN2)cc1.CC(C)C.
What is the InChIKey of 2-[4-(5,5-dimethylhexyl)phenyl]pyrrolidine;2-methylpropane?
The InChIKey is DUVIPCXDBAMJCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N.C4H10/c1-18(2,3)13-5-4-7-15-9-11-16(12-10-15)17-8-6-14-19-17;1-4(2)3/h9-12,17,19H,4-8,13-14H2,1-3H3;4H,1-3H3.
What are the key properties of 2-[4-(5,5-dimethylhexyl)phenyl]pyrrolidine;2-methylpropane?
2-[4-(5,5-dimethylhexyl)phenyl]pyrrolidine;2-methylpropane has a molecular weight of 317.56 g/mol, XLogP of 6.53, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(5,5-dimethylhexyl)phenyl]pyrrolidine;2-methylpropane is sourced from PubChem (CID 166169217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).