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

C14H17NO2 — CID 53378773

IUPACacetic acid;(1R)-N-prop-2-ynyl-2,3-dihydro-1H-inden-1-amine
SMILESC#CCN[C@@H]1CCc2ccccc21.CC(=O)O
InChIInChI=1S/C12H13N.C2H4O2/c1-2-9-13-12-8-7-10-5-3-4-6-11(10)12;1-2(3)4/h1,3-6,12-13H,7-9H2;1H3,(H,3,4)/t12-;/m1./s1
InChIKeyCDNLNVUEWQONAH-UTONKHPSSA-N
MW231.29 g/mol
LogP1.99
Rot. Bonds2

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

acetic acid;(1R)-N-prop-2-ynyl-2,3-dihydro-1H-inden-1-amine (PubChem CID 53378773) has the molecular formula C14H17NO2 and a molecular weight of 231.29 g/mol. Its IUPAC name is acetic acid;(1R)-N-prop-2-ynyl-2,3-dihydro-1H-inden-1-amine.

Molecular Properties

Compound Nameacetic acid;(1R)-N-prop-2-ynyl-2,3-dihydro-1H-inden-1-amine
PubChem CID53378773
Molecular FormulaC14H17NO2
Molecular Weight231.29 g/mol
Exact Mass231.13
IUPAC Nameacetic acid;(1R)-N-prop-2-ynyl-2,3-dihydro-1H-inden-1-amine
SMILESC#CCN[C@@H]1CCc2ccccc21.CC(=O)O
InChIInChI=1S/C12H13N.C2H4O2/c1-2-9-13-12-8-7-10-5-3-4-6-11(10)12;1-2(3)4/h1,3-6,12-13H,7-9H2;1H3,(H,3,4)/t12-;/m1./s1
InChIKeyCDNLNVUEWQONAH-UTONKHPSSA-N
XLogP1.99
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.29
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of acetic acid;(1R)-N-prop-2-ynyl-2,3-dihydro-1H-inden-1-amine?
The IUPAC name of acetic acid;(1R)-N-prop-2-ynyl-2,3-dihydro-1H-inden-1-amine (CID 53378773) is acetic acid;(1R)-N-prop-2-ynyl-2,3-dihydro-1H-inden-1-amine.
What is the SMILES notation for acetic acid;(1R)-N-prop-2-ynyl-2,3-dihydro-1H-inden-1-amine?
The canonical SMILES for acetic acid;(1R)-N-prop-2-ynyl-2,3-dihydro-1H-inden-1-amine is C#CCN[C@@H]1CCc2ccccc21.CC(=O)O.
What is the InChIKey of acetic acid;(1R)-N-prop-2-ynyl-2,3-dihydro-1H-inden-1-amine?
The InChIKey is CDNLNVUEWQONAH-UTONKHPSSA-N. The full InChI is InChI=1S/C12H13N.C2H4O2/c1-2-9-13-12-8-7-10-5-3-4-6-11(10)12;1-2(3)4/h1,3-6,12-13H,7-9H2;1H3,(H,3,4)/t12-;/m1./s1.
What are the key properties of acetic acid;(1R)-N-prop-2-ynyl-2,3-dihydro-1H-inden-1-amine?
acetic acid;(1R)-N-prop-2-ynyl-2,3-dihydro-1H-inden-1-amine has a molecular weight of 231.29 g/mol, XLogP of 1.99, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;(1R)-N-prop-2-ynyl-2,3-dihydro-1H-inden-1-amine is sourced from PubChem (CID 53378773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).