1,7-dimethyl-3-(2,4,4-trimethylpentan-2-ylamino)-2,3-dihydro-1H-inden-4-ol

C19H31NO — CID 43731248

IUPAC1,7-dimethyl-3-(2,4,4-trimethylpentan-2-ylamino)-2,3-dihydro-1H-inden-4-ol
SMILESCc1ccc(O)c2c1C(C)CC2NC(C)(C)CC(C)(C)C
InChIInChI=1S/C19H31NO/c1-12-8-9-15(21)17-14(10-13(2)16(12)17)20-19(6,7)11-18(3,4)5/h8-9,13-14,20-21H,10-11H2,1-7H3
InChIKeyVKBUYVLYPHPWMQ-UHFFFAOYSA-N
MW289.46 g/mol
LogP5.05
Rot. Bonds3

About 1,7-dimethyl-3-(2,4,4-trimethylpentan-2-ylamino)-2,3-dihydro-1H-inden-4-ol

1,7-dimethyl-3-(2,4,4-trimethylpentan-2-ylamino)-2,3-dihydro-1H-inden-4-ol (PubChem CID 43731248) has the molecular formula C19H31NO and a molecular weight of 289.46 g/mol. Its IUPAC name is 1,7-dimethyl-3-(2,4,4-trimethylpentan-2-ylamino)-2,3-dihydro-1H-inden-4-ol.

Molecular Properties

Compound Name1,7-dimethyl-3-(2,4,4-trimethylpentan-2-ylamino)-2,3-dihydro-1H-inden-4-ol
PubChem CID43731248
Molecular FormulaC19H31NO
Molecular Weight289.46 g/mol
Exact Mass289.24
IUPAC Name1,7-dimethyl-3-(2,4,4-trimethylpentan-2-ylamino)-2,3-dihydro-1H-inden-4-ol
SMILESCc1ccc(O)c2c1C(C)CC2NC(C)(C)CC(C)(C)C
InChIInChI=1S/C19H31NO/c1-12-8-9-15(21)17-14(10-13(2)16(12)17)20-19(6,7)11-18(3,4)5/h8-9,13-14,20-21H,10-11H2,1-7H3
InChIKeyVKBUYVLYPHPWMQ-UHFFFAOYSA-N
XLogP5.05
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500289.46
LogP ≤ 55.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,7-dimethyl-3-(2,4,4-trimethylpentan-2-ylamino)-2,3-dihydro-1H-inden-4-ol?
The IUPAC name of 1,7-dimethyl-3-(2,4,4-trimethylpentan-2-ylamino)-2,3-dihydro-1H-inden-4-ol (CID 43731248) is 1,7-dimethyl-3-(2,4,4-trimethylpentan-2-ylamino)-2,3-dihydro-1H-inden-4-ol.
What is the SMILES notation for 1,7-dimethyl-3-(2,4,4-trimethylpentan-2-ylamino)-2,3-dihydro-1H-inden-4-ol?
The canonical SMILES for 1,7-dimethyl-3-(2,4,4-trimethylpentan-2-ylamino)-2,3-dihydro-1H-inden-4-ol is Cc1ccc(O)c2c1C(C)CC2NC(C)(C)CC(C)(C)C.
What is the InChIKey of 1,7-dimethyl-3-(2,4,4-trimethylpentan-2-ylamino)-2,3-dihydro-1H-inden-4-ol?
The InChIKey is VKBUYVLYPHPWMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31NO/c1-12-8-9-15(21)17-14(10-13(2)16(12)17)20-19(6,7)11-18(3,4)5/h8-9,13-14,20-21H,10-11H2,1-7H3.
What are the key properties of 1,7-dimethyl-3-(2,4,4-trimethylpentan-2-ylamino)-2,3-dihydro-1H-inden-4-ol?
1,7-dimethyl-3-(2,4,4-trimethylpentan-2-ylamino)-2,3-dihydro-1H-inden-4-ol has a molecular weight of 289.46 g/mol, XLogP of 5.05, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,7-dimethyl-3-(2,4,4-trimethylpentan-2-ylamino)-2,3-dihydro-1H-inden-4-ol is sourced from PubChem (CID 43731248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).