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

C20H29NO2 — CID 174540330

IUPAC2-propylpentanoic acid;(1R)-N-prop-2-ynyl-2,3-dihydro-1H-inden-1-amine
SMILESC#CCN[C@@H]1CCc2ccccc21.CCCC(CCC)C(=O)O
InChIInChI=1S/C12H13N.C8H16O2/c1-2-9-13-12-8-7-10-5-3-4-6-11(10)12;1-3-5-7(6-4-2)8(9)10/h1,3-6,12-13H,7-9H2;7H,3-6H2,1-2H3,(H,9,10)/t12-;/m1./s1
InChIKeyHOIGONJHKYQHMN-UTONKHPSSA-N
MW315.46 g/mol
LogP4.18
Rot. Bonds7

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

2-propylpentanoic acid;(1R)-N-prop-2-ynyl-2,3-dihydro-1H-inden-1-amine (PubChem CID 174540330) has the molecular formula C20H29NO2 and a molecular weight of 315.46 g/mol. Its IUPAC name is 2-propylpentanoic acid;(1R)-N-prop-2-ynyl-2,3-dihydro-1H-inden-1-amine.

Molecular Properties

Compound Name2-propylpentanoic acid;(1R)-N-prop-2-ynyl-2,3-dihydro-1H-inden-1-amine
PubChem CID174540330
Molecular FormulaC20H29NO2
Molecular Weight315.46 g/mol
Exact Mass315.22
IUPAC Name2-propylpentanoic acid;(1R)-N-prop-2-ynyl-2,3-dihydro-1H-inden-1-amine
SMILESC#CCN[C@@H]1CCc2ccccc21.CCCC(CCC)C(=O)O
InChIInChI=1S/C12H13N.C8H16O2/c1-2-9-13-12-8-7-10-5-3-4-6-11(10)12;1-3-5-7(6-4-2)8(9)10/h1,3-6,12-13H,7-9H2;7H,3-6H2,1-2H3,(H,9,10)/t12-;/m1./s1
InChIKeyHOIGONJHKYQHMN-UTONKHPSSA-N
XLogP4.18
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.46
LogP ≤ 54.18
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

2,3-dihydroxybutanedioic acid;(1S)-N-prop-2-ynyl-2,3-dihydro-1H-inden-1-amine
CID 53378885
benzoic acid;(1S)-N-prop-2-ynyl-2,3-dihydro-1H-inden-1-amine
CID 53379225
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
formic acid;(1S)-N-prop-2-ynyl-2,3-dihydro-1H-inden-1-amine
CID 53378998
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
3-(2,3-dihydro-1H-inden-1-ylamino)-2-methylpropanoic acid
CID 43652106
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

Frequently Asked Questions

What is the IUPAC name of 2-propylpentanoic acid;(1R)-N-prop-2-ynyl-2,3-dihydro-1H-inden-1-amine?
The IUPAC name of 2-propylpentanoic acid;(1R)-N-prop-2-ynyl-2,3-dihydro-1H-inden-1-amine (CID 174540330) is 2-propylpentanoic acid;(1R)-N-prop-2-ynyl-2,3-dihydro-1H-inden-1-amine.
What is the SMILES notation for 2-propylpentanoic acid;(1R)-N-prop-2-ynyl-2,3-dihydro-1H-inden-1-amine?
The canonical SMILES for 2-propylpentanoic acid;(1R)-N-prop-2-ynyl-2,3-dihydro-1H-inden-1-amine is C#CCN[C@@H]1CCc2ccccc21.CCCC(CCC)C(=O)O.
What is the InChIKey of 2-propylpentanoic acid;(1R)-N-prop-2-ynyl-2,3-dihydro-1H-inden-1-amine?
The InChIKey is HOIGONJHKYQHMN-UTONKHPSSA-N. The full InChI is InChI=1S/C12H13N.C8H16O2/c1-2-9-13-12-8-7-10-5-3-4-6-11(10)12;1-3-5-7(6-4-2)8(9)10/h1,3-6,12-13H,7-9H2;7H,3-6H2,1-2H3,(H,9,10)/t12-;/m1./s1.
What are the key properties of 2-propylpentanoic acid;(1R)-N-prop-2-ynyl-2,3-dihydro-1H-inden-1-amine?
2-propylpentanoic acid;(1R)-N-prop-2-ynyl-2,3-dihydro-1H-inden-1-amine has a molecular weight of 315.46 g/mol, XLogP of 4.18, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propylpentanoic acid;(1R)-N-prop-2-ynyl-2,3-dihydro-1H-inden-1-amine is sourced from PubChem (CID 174540330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).