formic acid;(1S)-N-prop-2-ynyl-2,3-dihydro-1H-inden-1-amine

C13H15NO2 — CID 53378998

IUPACformic acid;(1S)-N-prop-2-ynyl-2,3-dihydro-1H-inden-1-amine
SMILESC#CCN[C@H]1CCc2ccccc21.O=CO
InChIInChI=1S/C12H13N.CH2O2/c1-2-9-13-12-8-7-10-5-3-4-6-11(10)12;2-1-3/h1,3-6,12-13H,7-9H2;1H,(H,2,3)/t12-;/m0./s1
InChIKeyDBYYVOLIBGTJLE-YDALLXLXSA-N
MW217.27 g/mol
LogP1.60
Rot. Bonds2

About formic acid;(1S)-N-prop-2-ynyl-2,3-dihydro-1H-inden-1-amine

formic acid;(1S)-N-prop-2-ynyl-2,3-dihydro-1H-inden-1-amine (PubChem CID 53378998) has the molecular formula C13H15NO2 and a molecular weight of 217.27 g/mol. Its IUPAC name is formic acid;(1S)-N-prop-2-ynyl-2,3-dihydro-1H-inden-1-amine.

Molecular Properties

Compound Nameformic acid;(1S)-N-prop-2-ynyl-2,3-dihydro-1H-inden-1-amine
PubChem CID53378998
Molecular FormulaC13H15NO2
Molecular Weight217.27 g/mol
Exact Mass217.11
IUPAC Nameformic acid;(1S)-N-prop-2-ynyl-2,3-dihydro-1H-inden-1-amine
SMILESC#CCN[C@H]1CCc2ccccc21.O=CO
InChIInChI=1S/C12H13N.CH2O2/c1-2-9-13-12-8-7-10-5-3-4-6-11(10)12;2-1-3/h1,3-6,12-13H,7-9H2;1H,(H,2,3)/t12-;/m0./s1
InChIKeyDBYYVOLIBGTJLE-YDALLXLXSA-N
XLogP1.60
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.27
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(Z)-but-2-enedioic acid;N-prop-2-ynyl-2,3-dihydro-1H-inden-1-amine
CID 10266058
methanesulfonic acid;(1R)-N-prop-2-ynyl-2,3-dihydro-1H-inden-1-amine;hydrate
CID 140668931
butanedioic acid;(1R)-N-prop-2-ynyl-2,3-dihydro-1H-inden-1-amine
CID 44611628
benzoic acid;(1S)-N-prop-2-ynyl-2,3-dihydro-1H-inden-1-amine
CID 53379225
2,3-dihydroxybutanedioic acid;(1S)-N-prop-2-ynyl-2,3-dihydro-1H-inden-1-amine
CID 53378885
2-propylpentanoic acid;(1R)-N-prop-2-ynyl-2,3-dihydro-1H-inden-1-amine
CID 174540330
(2S)-2-hydroxy-2-phenylacetic acid;(1R)-N-prop-2-ynyl-2,3-dihydro-1H-inden-1-amine;N-prop-2-ynyl-2,3-dihydro-1H-inden-1-amine;triiodide;hydroiodide
CID 160805399
N-but-3-ynyl-2,3-dihydro-1H-inden-1-amine
CID 63656053
N-prop-2-ynylbicyclo[4.2.0]octa-1,3,5-trien-7-amine
CID 130651955
N-pent-4-ynyl-2,3-dihydro-1H-inden-1-amine
CID 115724846
2-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]acetic acid
CID 13100819
2-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]acetic acid;hydrochloride
CID 22976313

Frequently Asked Questions

What is the IUPAC name of formic acid;(1S)-N-prop-2-ynyl-2,3-dihydro-1H-inden-1-amine?
The IUPAC name of formic acid;(1S)-N-prop-2-ynyl-2,3-dihydro-1H-inden-1-amine (CID 53378998) is formic acid;(1S)-N-prop-2-ynyl-2,3-dihydro-1H-inden-1-amine.
What is the SMILES notation for formic acid;(1S)-N-prop-2-ynyl-2,3-dihydro-1H-inden-1-amine?
The canonical SMILES for formic acid;(1S)-N-prop-2-ynyl-2,3-dihydro-1H-inden-1-amine is C#CCN[C@H]1CCc2ccccc21.O=CO.
What is the InChIKey of formic acid;(1S)-N-prop-2-ynyl-2,3-dihydro-1H-inden-1-amine?
The InChIKey is DBYYVOLIBGTJLE-YDALLXLXSA-N. The full InChI is InChI=1S/C12H13N.CH2O2/c1-2-9-13-12-8-7-10-5-3-4-6-11(10)12;2-1-3/h1,3-6,12-13H,7-9H2;1H,(H,2,3)/t12-;/m0./s1.
What are the key properties of formic acid;(1S)-N-prop-2-ynyl-2,3-dihydro-1H-inden-1-amine?
formic acid;(1S)-N-prop-2-ynyl-2,3-dihydro-1H-inden-1-amine has a molecular weight of 217.27 g/mol, XLogP of 1.60, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for formic acid;(1S)-N-prop-2-ynyl-2,3-dihydro-1H-inden-1-amine is sourced from PubChem (CID 53378998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).