2-phenyl-3-[4-(propan-2-ylamino)butoxy]-3H-isoindol-1-one;hydrochloride

C21H27ClN2O2 — CID 21487256

IUPAC2-phenyl-3-[4-(propan-2-ylamino)butoxy]-3H-isoindol-1-one;hydrochloride
SMILESCC(C)NCCCCOC1c2ccccc2C(=O)N1c1ccccc1.Cl
InChIInChI=1S/C21H26N2O2.ClH/c1-16(2)22-14-8-9-15-25-21-19-13-7-6-12-18(19)20(24)23(21)17-10-4-3-5-11-17;/h3-7,10-13,16,21-22H,8-9,14-15H2,1-2H3;1H
InChIKeyCCSBYFBUYAQGQF-UHFFFAOYSA-N
MW374.91 g/mol
LogP4.56
Rot. Bonds8

About 2-phenyl-3-[4-(propan-2-ylamino)butoxy]-3H-isoindol-1-one;hydrochloride

2-phenyl-3-[4-(propan-2-ylamino)butoxy]-3H-isoindol-1-one;hydrochloride (PubChem CID 21487256) has the molecular formula C21H27ClN2O2 and a molecular weight of 374.91 g/mol. Its IUPAC name is 2-phenyl-3-[4-(propan-2-ylamino)butoxy]-3H-isoindol-1-one;hydrochloride.

Molecular Properties

Compound Name2-phenyl-3-[4-(propan-2-ylamino)butoxy]-3H-isoindol-1-one;hydrochloride
PubChem CID21487256
Molecular FormulaC21H27ClN2O2
Molecular Weight374.91 g/mol
Exact Mass374.18
IUPAC Name2-phenyl-3-[4-(propan-2-ylamino)butoxy]-3H-isoindol-1-one;hydrochloride
SMILESCC(C)NCCCCOC1c2ccccc2C(=O)N1c1ccccc1.Cl
InChIInChI=1S/C21H26N2O2.ClH/c1-16(2)22-14-8-9-15-25-21-19-13-7-6-12-18(19)20(24)23(21)17-10-4-3-5-11-17;/h3-7,10-13,16,21-22H,8-9,14-15H2,1-2H3;1H
InChIKeyCCSBYFBUYAQGQF-UHFFFAOYSA-N
XLogP4.56
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.91
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 2-phenyl-3-[4-(propan-2-ylamino)butoxy]-3H-isoindol-1-one;hydrochloride?
The IUPAC name of 2-phenyl-3-[4-(propan-2-ylamino)butoxy]-3H-isoindol-1-one;hydrochloride (CID 21487256) is 2-phenyl-3-[4-(propan-2-ylamino)butoxy]-3H-isoindol-1-one;hydrochloride.
What is the SMILES notation for 2-phenyl-3-[4-(propan-2-ylamino)butoxy]-3H-isoindol-1-one;hydrochloride?
The canonical SMILES for 2-phenyl-3-[4-(propan-2-ylamino)butoxy]-3H-isoindol-1-one;hydrochloride is CC(C)NCCCCOC1c2ccccc2C(=O)N1c1ccccc1.Cl.
What is the InChIKey of 2-phenyl-3-[4-(propan-2-ylamino)butoxy]-3H-isoindol-1-one;hydrochloride?
The InChIKey is CCSBYFBUYAQGQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O2.ClH/c1-16(2)22-14-8-9-15-25-21-19-13-7-6-12-18(19)20(24)23(21)17-10-4-3-5-11-17;/h3-7,10-13,16,21-22H,8-9,14-15H2,1-2H3;1H.
What are the key properties of 2-phenyl-3-[4-(propan-2-ylamino)butoxy]-3H-isoindol-1-one;hydrochloride?
2-phenyl-3-[4-(propan-2-ylamino)butoxy]-3H-isoindol-1-one;hydrochloride has a molecular weight of 374.91 g/mol, XLogP of 4.56, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-3-[4-(propan-2-ylamino)butoxy]-3H-isoindol-1-one;hydrochloride is sourced from PubChem (CID 21487256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).