2-(1-methoxy-2',2'-dimethylspiro[2,3-dihydro-1H-naphthalene-4,4'-3H-pyrrole]-5'-yl)aniline

C22H26N2O — CID 135025995

IUPAC2-(1-methoxy-2',2'-dimethylspiro[2,3-dihydro-1H-naphthalene-4,4'-3H-pyrrole]-5'-yl)aniline
SMILESCOC1CCC2(CC(C)(C)N=C2c2ccccc2N)c2ccccc21
InChIInChI=1S/C22H26N2O/c1-21(2)14-22(20(24-21)16-9-5-7-11-18(16)23)13-12-19(25-3)15-8-4-6-10-17(15)22/h4-11,19H,12-14,23H2,1-3H3
InChIKeyCUFSOCFZSBZTNA-UHFFFAOYSA-N
MW334.46 g/mol
LogP4.66
Rot. Bonds2

About 2-(1-methoxy-2',2'-dimethylspiro[2,3-dihydro-1H-naphthalene-4,4'-3H-pyrrole]-5'-yl)aniline

2-(1-methoxy-2',2'-dimethylspiro[2,3-dihydro-1H-naphthalene-4,4'-3H-pyrrole]-5'-yl)aniline (PubChem CID 135025995) has the molecular formula C22H26N2O and a molecular weight of 334.46 g/mol. Its IUPAC name is 2-(1-methoxy-2',2'-dimethylspiro[2,3-dihydro-1H-naphthalene-4,4'-3H-pyrrole]-5'-yl)aniline.

Molecular Properties

Compound Name2-(1-methoxy-2',2'-dimethylspiro[2,3-dihydro-1H-naphthalene-4,4'-3H-pyrrole]-5'-yl)aniline
PubChem CID135025995
Molecular FormulaC22H26N2O
Molecular Weight334.46 g/mol
Exact Mass334.20
IUPAC Name2-(1-methoxy-2',2'-dimethylspiro[2,3-dihydro-1H-naphthalene-4,4'-3H-pyrrole]-5'-yl)aniline
SMILESCOC1CCC2(CC(C)(C)N=C2c2ccccc2N)c2ccccc21
InChIInChI=1S/C22H26N2O/c1-21(2)14-22(20(24-21)16-9-5-7-11-18(16)23)13-12-19(25-3)15-8-4-6-10-17(15)22/h4-11,19H,12-14,23H2,1-3H3
InChIKeyCUFSOCFZSBZTNA-UHFFFAOYSA-N
XLogP4.66
TPSA47.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.46
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 2-(1-methoxy-2',2'-dimethylspiro[2,3-dihydro-1H-naphthalene-4,4'-3H-pyrrole]-5'-yl)aniline?
The IUPAC name of 2-(1-methoxy-2',2'-dimethylspiro[2,3-dihydro-1H-naphthalene-4,4'-3H-pyrrole]-5'-yl)aniline (CID 135025995) is 2-(1-methoxy-2',2'-dimethylspiro[2,3-dihydro-1H-naphthalene-4,4'-3H-pyrrole]-5'-yl)aniline.
What is the SMILES notation for 2-(1-methoxy-2',2'-dimethylspiro[2,3-dihydro-1H-naphthalene-4,4'-3H-pyrrole]-5'-yl)aniline?
The canonical SMILES for 2-(1-methoxy-2',2'-dimethylspiro[2,3-dihydro-1H-naphthalene-4,4'-3H-pyrrole]-5'-yl)aniline is COC1CCC2(CC(C)(C)N=C2c2ccccc2N)c2ccccc21.
What is the InChIKey of 2-(1-methoxy-2',2'-dimethylspiro[2,3-dihydro-1H-naphthalene-4,4'-3H-pyrrole]-5'-yl)aniline?
The InChIKey is CUFSOCFZSBZTNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O/c1-21(2)14-22(20(24-21)16-9-5-7-11-18(16)23)13-12-19(25-3)15-8-4-6-10-17(15)22/h4-11,19H,12-14,23H2,1-3H3.
What are the key properties of 2-(1-methoxy-2',2'-dimethylspiro[2,3-dihydro-1H-naphthalene-4,4'-3H-pyrrole]-5'-yl)aniline?
2-(1-methoxy-2',2'-dimethylspiro[2,3-dihydro-1H-naphthalene-4,4'-3H-pyrrole]-5'-yl)aniline has a molecular weight of 334.46 g/mol, XLogP of 4.66, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methoxy-2',2'-dimethylspiro[2,3-dihydro-1H-naphthalene-4,4'-3H-pyrrole]-5'-yl)aniline is sourced from PubChem (CID 135025995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).