2-[4-[(1S,2R)-2-(cyclopropylmethylamino)cyclopropyl]phenyl]isoindole-1,3-dione;hydrochloride

C21H21ClN2O2 — CID 86729921

IUPAC2-[4-[(1S,2R)-2-(cyclopropylmethylamino)cyclopropyl]phenyl]isoindole-1,3-dione;hydrochloride
SMILESCl.O=C1c2ccccc2C(=O)N1c1ccc([C@@H]2C[C@H]2NCC2CC2)cc1
InChIInChI=1S/C21H20N2O2.ClH/c24-20-16-3-1-2-4-17(16)21(25)23(20)15-9-7-14(8-10-15)18-11-19(18)22-12-13-5-6-13;/h1-4,7-10,13,18-19,22H,5-6,11-12H2;1H/t18-,19+;/m0./s1
InChIKeyRAFRVDNKVNLNFF-GRTNUQQKSA-N
MW368.86 g/mol
LogP3.76
Rot. Bonds5

About 2-[4-[(1S,2R)-2-(cyclopropylmethylamino)cyclopropyl]phenyl]isoindole-1,3-dione;hydrochloride

2-[4-[(1S,2R)-2-(cyclopropylmethylamino)cyclopropyl]phenyl]isoindole-1,3-dione;hydrochloride (PubChem CID 86729921) has the molecular formula C21H21ClN2O2 and a molecular weight of 368.86 g/mol. Its IUPAC name is 2-[4-[(1S,2R)-2-(cyclopropylmethylamino)cyclopropyl]phenyl]isoindole-1,3-dione;hydrochloride.

Molecular Properties

Compound Name2-[4-[(1S,2R)-2-(cyclopropylmethylamino)cyclopropyl]phenyl]isoindole-1,3-dione;hydrochloride
PubChem CID86729921
Molecular FormulaC21H21ClN2O2
Molecular Weight368.86 g/mol
Exact Mass368.13
IUPAC Name2-[4-[(1S,2R)-2-(cyclopropylmethylamino)cyclopropyl]phenyl]isoindole-1,3-dione;hydrochloride
SMILESCl.O=C1c2ccccc2C(=O)N1c1ccc([C@@H]2C[C@H]2NCC2CC2)cc1
InChIInChI=1S/C21H20N2O2.ClH/c24-20-16-3-1-2-4-17(16)21(25)23(20)15-9-7-14(8-10-15)18-11-19(18)22-12-13-5-6-13;/h1-4,7-10,13,18-19,22H,5-6,11-12H2;1H/t18-,19+;/m0./s1
InChIKeyRAFRVDNKVNLNFF-GRTNUQQKSA-N
XLogP3.76
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.86
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(1S,2R)-2-(cyclopropylmethylamino)cyclopropyl]phenyl]isoindole-1,3-dione;hydrochloride?
The IUPAC name of 2-[4-[(1S,2R)-2-(cyclopropylmethylamino)cyclopropyl]phenyl]isoindole-1,3-dione;hydrochloride (CID 86729921) is 2-[4-[(1S,2R)-2-(cyclopropylmethylamino)cyclopropyl]phenyl]isoindole-1,3-dione;hydrochloride.
What is the SMILES notation for 2-[4-[(1S,2R)-2-(cyclopropylmethylamino)cyclopropyl]phenyl]isoindole-1,3-dione;hydrochloride?
The canonical SMILES for 2-[4-[(1S,2R)-2-(cyclopropylmethylamino)cyclopropyl]phenyl]isoindole-1,3-dione;hydrochloride is Cl.O=C1c2ccccc2C(=O)N1c1ccc([C@@H]2C[C@H]2NCC2CC2)cc1.
What is the InChIKey of 2-[4-[(1S,2R)-2-(cyclopropylmethylamino)cyclopropyl]phenyl]isoindole-1,3-dione;hydrochloride?
The InChIKey is RAFRVDNKVNLNFF-GRTNUQQKSA-N. The full InChI is InChI=1S/C21H20N2O2.ClH/c24-20-16-3-1-2-4-17(16)21(25)23(20)15-9-7-14(8-10-15)18-11-19(18)22-12-13-5-6-13;/h1-4,7-10,13,18-19,22H,5-6,11-12H2;1H/t18-,19+;/m0./s1.
What are the key properties of 2-[4-[(1S,2R)-2-(cyclopropylmethylamino)cyclopropyl]phenyl]isoindole-1,3-dione;hydrochloride?
2-[4-[(1S,2R)-2-(cyclopropylmethylamino)cyclopropyl]phenyl]isoindole-1,3-dione;hydrochloride has a molecular weight of 368.86 g/mol, XLogP of 3.76, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(1S,2R)-2-(cyclopropylmethylamino)cyclopropyl]phenyl]isoindole-1,3-dione;hydrochloride is sourced from PubChem (CID 86729921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).