1-(4-tert-butylphenyl)-2-methylpyrrolidine;5-(2-methylpyrrolidin-1-yl)-2,3-dihydro-1H-inden-1-ol

C29H42N2O — CID 91081494

IUPAC1-(4-tert-butylphenyl)-2-methylpyrrolidine;5-(2-methylpyrrolidin-1-yl)-2,3-dihydro-1H-inden-1-ol
SMILESCC1CCCN1c1ccc(C(C)(C)C)cc1.CC1CCCN1c1ccc2c(c1)CCC2O
InChIInChI=1S/C15H23N.C14H19NO/c1-12-6-5-11-16(12)14-9-7-13(8-10-14)15(2,3)4;1-10-3-2-8-15(10)12-5-6-13-11(9-12)4-7-14(13)16/h7-10,12H,5-6,11H2,1-4H3;5-6,9-10,14,16H,2-4,7-8H2,1H3
InChIKeyOHQNLCYWQAYGER-UHFFFAOYSA-N
MW434.67 g/mol
LogP6.63
Rot. Bonds2

About 1-(4-tert-butylphenyl)-2-methylpyrrolidine;5-(2-methylpyrrolidin-1-yl)-2,3-dihydro-1H-inden-1-ol

1-(4-tert-butylphenyl)-2-methylpyrrolidine;5-(2-methylpyrrolidin-1-yl)-2,3-dihydro-1H-inden-1-ol (PubChem CID 91081494) has the molecular formula C29H42N2O and a molecular weight of 434.67 g/mol. Its IUPAC name is 1-(4-tert-butylphenyl)-2-methylpyrrolidine;5-(2-methylpyrrolidin-1-yl)-2,3-dihydro-1H-inden-1-ol.

Molecular Properties

Compound Name1-(4-tert-butylphenyl)-2-methylpyrrolidine;5-(2-methylpyrrolidin-1-yl)-2,3-dihydro-1H-inden-1-ol
PubChem CID91081494
Molecular FormulaC29H42N2O
Molecular Weight434.67 g/mol
Exact Mass434.33
IUPAC Name1-(4-tert-butylphenyl)-2-methylpyrrolidine;5-(2-methylpyrrolidin-1-yl)-2,3-dihydro-1H-inden-1-ol
SMILESCC1CCCN1c1ccc(C(C)(C)C)cc1.CC1CCCN1c1ccc2c(c1)CCC2O
InChIInChI=1S/C15H23N.C14H19NO/c1-12-6-5-11-16(12)14-9-7-13(8-10-14)15(2,3)4;1-10-3-2-8-15(10)12-5-6-13-11(9-12)4-7-14(13)16/h7-10,12H,5-6,11H2,1-4H3;5-6,9-10,14,16H,2-4,7-8H2,1H3
InChIKeyOHQNLCYWQAYGER-UHFFFAOYSA-N
XLogP6.63
TPSA26.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.67
LogP ≤ 56.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

2-Diethylamino-9-fluorenol
CID 224125
2-(dimethylamino)-9H-fluoren-9-ol
CID 224123
2-(2-Methylpyrrolidin-1-yl)-9-(trifluoromethyl)fluoren-9-ol
CID 59492618
2-(4-Dimethylaminobenzyl)indan-1-ol
CID 222503
Bis[4-(dimethylamino)-2-methylphenyl]methanol
CID 21736938
3-[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]-2,6,7,8-tetrahydro-1H-cyclopenta[e]indol-8-ol
CID 23377491
2-(dibutylamino)-9H-fluoren-9-ol
CID 224128
1-[4-[3-Fluoro-2-(3-phenylpropyl)pyrrolidin-1-yl]phenyl]pentan-1-ol
CID 57864156
2-(Propylamino)-9h-fluoren-9-ol
CID 224126
2-(butylamino)-9H-fluoren-9-ol
CID 224127
2-[[4-(diethylamino)phenyl]methyl]-2,3-dihydro-1H-inden-1-ol
CID 252537
[4-[[4-(Dimethylamino)phenyl]-hydroxymethyl]phenyl]-dimethyl-octylazanium
CID 20524884

Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butylphenyl)-2-methylpyrrolidine;5-(2-methylpyrrolidin-1-yl)-2,3-dihydro-1H-inden-1-ol?
The IUPAC name of 1-(4-tert-butylphenyl)-2-methylpyrrolidine;5-(2-methylpyrrolidin-1-yl)-2,3-dihydro-1H-inden-1-ol (CID 91081494) is 1-(4-tert-butylphenyl)-2-methylpyrrolidine;5-(2-methylpyrrolidin-1-yl)-2,3-dihydro-1H-inden-1-ol.
What is the SMILES notation for 1-(4-tert-butylphenyl)-2-methylpyrrolidine;5-(2-methylpyrrolidin-1-yl)-2,3-dihydro-1H-inden-1-ol?
The canonical SMILES for 1-(4-tert-butylphenyl)-2-methylpyrrolidine;5-(2-methylpyrrolidin-1-yl)-2,3-dihydro-1H-inden-1-ol is CC1CCCN1c1ccc(C(C)(C)C)cc1.CC1CCCN1c1ccc2c(c1)CCC2O.
What is the InChIKey of 1-(4-tert-butylphenyl)-2-methylpyrrolidine;5-(2-methylpyrrolidin-1-yl)-2,3-dihydro-1H-inden-1-ol?
The InChIKey is OHQNLCYWQAYGER-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N.C14H19NO/c1-12-6-5-11-16(12)14-9-7-13(8-10-14)15(2,3)4;1-10-3-2-8-15(10)12-5-6-13-11(9-12)4-7-14(13)16/h7-10,12H,5-6,11H2,1-4H3;5-6,9-10,14,16H,2-4,7-8H2,1H3.
What are the key properties of 1-(4-tert-butylphenyl)-2-methylpyrrolidine;5-(2-methylpyrrolidin-1-yl)-2,3-dihydro-1H-inden-1-ol?
1-(4-tert-butylphenyl)-2-methylpyrrolidine;5-(2-methylpyrrolidin-1-yl)-2,3-dihydro-1H-inden-1-ol has a molecular weight of 434.67 g/mol, XLogP of 6.63, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-tert-butylphenyl)-2-methylpyrrolidine;5-(2-methylpyrrolidin-1-yl)-2,3-dihydro-1H-inden-1-ol is sourced from PubChem (CID 91081494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).