3-[(5-chloro-2,3-dihydro-1H-inden-2-yl)amino]propanenitrile;hydrochloride

C12H14Cl2N2 — CID 3030828

IUPAC3-[(5-chloro-2,3-dihydro-1H-inden-2-yl)amino]propanenitrile;hydrochloride
SMILESCl.N#CCCNC1Cc2ccc(Cl)cc2C1
InChIInChI=1S/C12H13ClN2.ClH/c13-11-3-2-9-7-12(8-10(9)6-11)15-5-1-4-14;/h2-3,6,12,15H,1,5,7-8H2;1H
InChIKeyXMPVNVYMVZSWQI-UHFFFAOYSA-N
MW257.16 g/mol
LogP2.73
Rot. Bonds3

About 3-[(5-chloro-2,3-dihydro-1H-inden-2-yl)amino]propanenitrile;hydrochloride

3-[(5-chloro-2,3-dihydro-1H-inden-2-yl)amino]propanenitrile;hydrochloride (PubChem CID 3030828) has the molecular formula C12H14Cl2N2 and a molecular weight of 257.16 g/mol. Its IUPAC name is 3-[(5-chloro-2,3-dihydro-1H-inden-2-yl)amino]propanenitrile;hydrochloride.

Molecular Properties

Compound Name3-[(5-chloro-2,3-dihydro-1H-inden-2-yl)amino]propanenitrile;hydrochloride
PubChem CID3030828
Molecular FormulaC12H14Cl2N2
Molecular Weight257.16 g/mol
Exact Mass256.05
IUPAC Name3-[(5-chloro-2,3-dihydro-1H-inden-2-yl)amino]propanenitrile;hydrochloride
SMILESCl.N#CCCNC1Cc2ccc(Cl)cc2C1
InChIInChI=1S/C12H13ClN2.ClH/c13-11-3-2-9-7-12(8-10(9)6-11)15-5-1-4-14;/h2-3,6,12,15H,1,5,7-8H2;1H
InChIKeyXMPVNVYMVZSWQI-UHFFFAOYSA-N
XLogP2.73
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.16
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(5-chloro-2,3-dihydro-1H-inden-2-yl)amino]propanenitrile;hydrochloride?
The IUPAC name of 3-[(5-chloro-2,3-dihydro-1H-inden-2-yl)amino]propanenitrile;hydrochloride (CID 3030828) is 3-[(5-chloro-2,3-dihydro-1H-inden-2-yl)amino]propanenitrile;hydrochloride.
What is the SMILES notation for 3-[(5-chloro-2,3-dihydro-1H-inden-2-yl)amino]propanenitrile;hydrochloride?
The canonical SMILES for 3-[(5-chloro-2,3-dihydro-1H-inden-2-yl)amino]propanenitrile;hydrochloride is Cl.N#CCCNC1Cc2ccc(Cl)cc2C1.
What is the InChIKey of 3-[(5-chloro-2,3-dihydro-1H-inden-2-yl)amino]propanenitrile;hydrochloride?
The InChIKey is XMPVNVYMVZSWQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN2.ClH/c13-11-3-2-9-7-12(8-10(9)6-11)15-5-1-4-14;/h2-3,6,12,15H,1,5,7-8H2;1H.
What are the key properties of 3-[(5-chloro-2,3-dihydro-1H-inden-2-yl)amino]propanenitrile;hydrochloride?
3-[(5-chloro-2,3-dihydro-1H-inden-2-yl)amino]propanenitrile;hydrochloride has a molecular weight of 257.16 g/mol, XLogP of 2.73, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-chloro-2,3-dihydro-1H-inden-2-yl)amino]propanenitrile;hydrochloride is sourced from PubChem (CID 3030828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).