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

C19H19NO2 — CID 53379225

IUPACbenzoic acid;(1S)-N-prop-2-ynyl-2,3-dihydro-1H-inden-1-amine
SMILESC#CCN[C@H]1CCc2ccccc21.O=C(O)c1ccccc1
InChIInChI=1S/C12H13N.C7H6O2/c1-2-9-13-12-8-7-10-5-3-4-6-11(10)12;8-7(9)6-4-2-1-3-5-6/h1,3-6,12-13H,7-9H2;1-5H,(H,8,9)/t12-;/m0./s1
InChIKeyRMPSHIQJHLZYFP-YDALLXLXSA-N
MW293.37 g/mol
LogP3.28
Rot. Bonds3

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

benzoic acid;(1S)-N-prop-2-ynyl-2,3-dihydro-1H-inden-1-amine (PubChem CID 53379225) has the molecular formula C19H19NO2 and a molecular weight of 293.37 g/mol. Its IUPAC name is benzoic acid;(1S)-N-prop-2-ynyl-2,3-dihydro-1H-inden-1-amine.

Molecular Properties

Compound Namebenzoic acid;(1S)-N-prop-2-ynyl-2,3-dihydro-1H-inden-1-amine
PubChem CID53379225
Molecular FormulaC19H19NO2
Molecular Weight293.37 g/mol
Exact Mass293.14
IUPAC Namebenzoic acid;(1S)-N-prop-2-ynyl-2,3-dihydro-1H-inden-1-amine
SMILESC#CCN[C@H]1CCc2ccccc21.O=C(O)c1ccccc1
InChIInChI=1S/C12H13N.C7H6O2/c1-2-9-13-12-8-7-10-5-3-4-6-11(10)12;8-7(9)6-4-2-1-3-5-6/h1,3-6,12-13H,7-9H2;1-5H,(H,8,9)/t12-;/m0./s1
InChIKeyRMPSHIQJHLZYFP-YDALLXLXSA-N
XLogP3.28
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.37
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

butanedioic acid;(1R)-N-prop-2-ynyl-2,3-dihydro-1H-inden-1-amine
CID 44611628
(Z)-but-2-enedioic acid;N-prop-2-ynyl-2,3-dihydro-1H-inden-1-amine
CID 10266058
2,3-dihydroxybutanedioic acid;(1S)-N-prop-2-ynyl-2,3-dihydro-1H-inden-1-amine
CID 53378885
formic acid;(1S)-N-prop-2-ynyl-2,3-dihydro-1H-inden-1-amine
CID 53378998
2-propylpentanoic acid;(1R)-N-prop-2-ynyl-2,3-dihydro-1H-inden-1-amine
CID 174540330
methanesulfonic acid;(1R)-N-prop-2-ynyl-2,3-dihydro-1H-inden-1-amine;hydrate
CID 140668931
(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
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
N-but-3-ynyl-2,3-dihydro-1H-inden-1-amine
CID 63656053
3-(2,3-dihydro-1H-inden-1-ylamino)propanoic acid
CID 43088449
N-[2-(2,3-dihydro-1H-inden-1-ylamino)ethyl]acetamide
CID 43206104

Frequently Asked Questions

What is the IUPAC name of benzoic acid;(1S)-N-prop-2-ynyl-2,3-dihydro-1H-inden-1-amine?
The IUPAC name of benzoic acid;(1S)-N-prop-2-ynyl-2,3-dihydro-1H-inden-1-amine (CID 53379225) is benzoic acid;(1S)-N-prop-2-ynyl-2,3-dihydro-1H-inden-1-amine.
What is the SMILES notation for benzoic acid;(1S)-N-prop-2-ynyl-2,3-dihydro-1H-inden-1-amine?
The canonical SMILES for benzoic acid;(1S)-N-prop-2-ynyl-2,3-dihydro-1H-inden-1-amine is C#CCN[C@H]1CCc2ccccc21.O=C(O)c1ccccc1.
What is the InChIKey of benzoic acid;(1S)-N-prop-2-ynyl-2,3-dihydro-1H-inden-1-amine?
The InChIKey is RMPSHIQJHLZYFP-YDALLXLXSA-N. The full InChI is InChI=1S/C12H13N.C7H6O2/c1-2-9-13-12-8-7-10-5-3-4-6-11(10)12;8-7(9)6-4-2-1-3-5-6/h1,3-6,12-13H,7-9H2;1-5H,(H,8,9)/t12-;/m0./s1.
What are the key properties of benzoic acid;(1S)-N-prop-2-ynyl-2,3-dihydro-1H-inden-1-amine?
benzoic acid;(1S)-N-prop-2-ynyl-2,3-dihydro-1H-inden-1-amine has a molecular weight of 293.37 g/mol, XLogP of 3.28, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzoic acid;(1S)-N-prop-2-ynyl-2,3-dihydro-1H-inden-1-amine is sourced from PubChem (CID 53379225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).