1,7-dimethyl-3-(pent-4-ynylamino)-2,3-dihydro-1H-inden-4-ol

C16H21NO — CID 104582781

IUPAC1,7-dimethyl-3-(pent-4-ynylamino)-2,3-dihydro-1H-inden-4-ol
SMILESC#CCCCNC1CC(C)c2c(C)ccc(O)c21
InChIInChI=1S/C16H21NO/c1-4-5-6-9-17-13-10-12(3)15-11(2)7-8-14(18)16(13)15/h1,7-8,12-13,17-18H,5-6,9-10H2,2-3H3
InChIKeyIGMZNFSDDQLSNS-UHFFFAOYSA-N
MW243.35 g/mol
LogP3.25
Rot. Bonds4

About 1,7-dimethyl-3-(pent-4-ynylamino)-2,3-dihydro-1H-inden-4-ol

1,7-dimethyl-3-(pent-4-ynylamino)-2,3-dihydro-1H-inden-4-ol (PubChem CID 104582781) has the molecular formula C16H21NO and a molecular weight of 243.35 g/mol. Its IUPAC name is 1,7-dimethyl-3-(pent-4-ynylamino)-2,3-dihydro-1H-inden-4-ol.

Molecular Properties

Compound Name1,7-dimethyl-3-(pent-4-ynylamino)-2,3-dihydro-1H-inden-4-ol
PubChem CID104582781
Molecular FormulaC16H21NO
Molecular Weight243.35 g/mol
Exact Mass243.16
IUPAC Name1,7-dimethyl-3-(pent-4-ynylamino)-2,3-dihydro-1H-inden-4-ol
SMILESC#CCCCNC1CC(C)c2c(C)ccc(O)c21
InChIInChI=1S/C16H21NO/c1-4-5-6-9-17-13-10-12(3)15-11(2)7-8-14(18)16(13)15/h1,7-8,12-13,17-18H,5-6,9-10H2,2-3H3
InChIKeyIGMZNFSDDQLSNS-UHFFFAOYSA-N
XLogP3.25
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.35
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,7-dimethyl-3-(pent-4-ynylamino)-2,3-dihydro-1H-inden-4-ol?
The IUPAC name of 1,7-dimethyl-3-(pent-4-ynylamino)-2,3-dihydro-1H-inden-4-ol (CID 104582781) is 1,7-dimethyl-3-(pent-4-ynylamino)-2,3-dihydro-1H-inden-4-ol.
What is the SMILES notation for 1,7-dimethyl-3-(pent-4-ynylamino)-2,3-dihydro-1H-inden-4-ol?
The canonical SMILES for 1,7-dimethyl-3-(pent-4-ynylamino)-2,3-dihydro-1H-inden-4-ol is C#CCCCNC1CC(C)c2c(C)ccc(O)c21.
What is the InChIKey of 1,7-dimethyl-3-(pent-4-ynylamino)-2,3-dihydro-1H-inden-4-ol?
The InChIKey is IGMZNFSDDQLSNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO/c1-4-5-6-9-17-13-10-12(3)15-11(2)7-8-14(18)16(13)15/h1,7-8,12-13,17-18H,5-6,9-10H2,2-3H3.
What are the key properties of 1,7-dimethyl-3-(pent-4-ynylamino)-2,3-dihydro-1H-inden-4-ol?
1,7-dimethyl-3-(pent-4-ynylamino)-2,3-dihydro-1H-inden-4-ol has a molecular weight of 243.35 g/mol, XLogP of 3.25, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,7-dimethyl-3-(pent-4-ynylamino)-2,3-dihydro-1H-inden-4-ol is sourced from PubChem (CID 104582781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).