1-(1,3-dihydroisoindol-2-yl)propan-1-imine

C11H14N2 — CID 63176539

IUPAC1-(1,3-dihydroisoindol-2-yl)propan-1-imine
SMILES[H]/N=C(\CC)N1Cc2ccccc2C1
InChIInChI=1S/C11H14N2/c1-2-11(12)13-7-9-5-3-4-6-10(9)8-13/h3-6,12H,2,7-8H2,1H3/b12-11+
InChIKeyHTDRLQHQJNLLFC-VAWYXSNFSA-N
MW174.25 g/mol
LogP2.39
Rot. Bonds1

About 1-(1,3-dihydroisoindol-2-yl)propan-1-imine

1-(1,3-dihydroisoindol-2-yl)propan-1-imine (PubChem CID 63176539) has the molecular formula C11H14N2 and a molecular weight of 174.25 g/mol. Its IUPAC name is 1-(1,3-dihydroisoindol-2-yl)propan-1-imine.

Molecular Properties

Compound Name1-(1,3-dihydroisoindol-2-yl)propan-1-imine
PubChem CID63176539
Molecular FormulaC11H14N2
Molecular Weight174.25 g/mol
Exact Mass174.12
IUPAC Name1-(1,3-dihydroisoindol-2-yl)propan-1-imine
SMILES[H]/N=C(\CC)N1Cc2ccccc2C1
InChIInChI=1S/C11H14N2/c1-2-11(12)13-7-9-5-3-4-6-10(9)8-13/h3-6,12H,2,7-8H2,1H3/b12-11+
InChIKeyHTDRLQHQJNLLFC-VAWYXSNFSA-N
XLogP2.39
TPSA27.09 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.25
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(1,3-dihydroisoindol-2-yl)propan-1-imine?
The IUPAC name of 1-(1,3-dihydroisoindol-2-yl)propan-1-imine (CID 63176539) is 1-(1,3-dihydroisoindol-2-yl)propan-1-imine.
What is the SMILES notation for 1-(1,3-dihydroisoindol-2-yl)propan-1-imine?
The canonical SMILES for 1-(1,3-dihydroisoindol-2-yl)propan-1-imine is [H]/N=C(\CC)N1Cc2ccccc2C1.
What is the InChIKey of 1-(1,3-dihydroisoindol-2-yl)propan-1-imine?
The InChIKey is HTDRLQHQJNLLFC-VAWYXSNFSA-N. The full InChI is InChI=1S/C11H14N2/c1-2-11(12)13-7-9-5-3-4-6-10(9)8-13/h3-6,12H,2,7-8H2,1H3/b12-11+.
What are the key properties of 1-(1,3-dihydroisoindol-2-yl)propan-1-imine?
1-(1,3-dihydroisoindol-2-yl)propan-1-imine has a molecular weight of 174.25 g/mol, XLogP of 2.39, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-dihydroisoindol-2-yl)propan-1-imine is sourced from PubChem (CID 63176539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).