N,N-dimethyl-1-(2-methylphenyl)spiro[1H-2-benzofuran-3,4'-cyclohexane]-1'-amine

C22H27NO — CID 12717459

IUPACN,N-dimethyl-1-(2-methylphenyl)spiro[1H-2-benzofuran-3,4'-cyclohexane]-1'-amine
SMILESCc1ccccc1C1OC2(CCC(N(C)C)CC2)c2ccccc21
InChIInChI=1S/C22H27NO/c1-16-8-4-5-9-18(16)21-19-10-6-7-11-20(19)22(24-21)14-12-17(13-15-22)23(2)3/h4-11,17,21H,12-15H2,1-3H3
InChIKeyVQMOQOMRNKVFPP-UHFFFAOYSA-N
MW321.46 g/mol
LogP4.81
Rot. Bonds2

About N,N-dimethyl-1-(2-methylphenyl)spiro[1H-2-benzofuran-3,4'-cyclohexane]-1'-amine

N,N-dimethyl-1-(2-methylphenyl)spiro[1H-2-benzofuran-3,4'-cyclohexane]-1'-amine (PubChem CID 12717459) has the molecular formula C22H27NO and a molecular weight of 321.46 g/mol. Its IUPAC name is N,N-dimethyl-1-(2-methylphenyl)spiro[1H-2-benzofuran-3,4'-cyclohexane]-1'-amine.

Molecular Properties

Compound NameN,N-dimethyl-1-(2-methylphenyl)spiro[1H-2-benzofuran-3,4'-cyclohexane]-1'-amine
PubChem CID12717459
Molecular FormulaC22H27NO
Molecular Weight321.46 g/mol
Exact Mass321.21
IUPAC NameN,N-dimethyl-1-(2-methylphenyl)spiro[1H-2-benzofuran-3,4'-cyclohexane]-1'-amine
SMILESCc1ccccc1C1OC2(CCC(N(C)C)CC2)c2ccccc21
InChIInChI=1S/C22H27NO/c1-16-8-4-5-9-18(16)21-19-10-6-7-11-20(19)22(24-21)14-12-17(13-15-22)23(2)3/h4-11,17,21H,12-15H2,1-3H3
InChIKeyVQMOQOMRNKVFPP-UHFFFAOYSA-N
XLogP4.81
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.46
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-1-(2-methylphenyl)spiro[1H-2-benzofuran-3,4'-cyclohexane]-1'-amine?
The IUPAC name of N,N-dimethyl-1-(2-methylphenyl)spiro[1H-2-benzofuran-3,4'-cyclohexane]-1'-amine (CID 12717459) is N,N-dimethyl-1-(2-methylphenyl)spiro[1H-2-benzofuran-3,4'-cyclohexane]-1'-amine.
What is the SMILES notation for N,N-dimethyl-1-(2-methylphenyl)spiro[1H-2-benzofuran-3,4'-cyclohexane]-1'-amine?
The canonical SMILES for N,N-dimethyl-1-(2-methylphenyl)spiro[1H-2-benzofuran-3,4'-cyclohexane]-1'-amine is Cc1ccccc1C1OC2(CCC(N(C)C)CC2)c2ccccc21.
What is the InChIKey of N,N-dimethyl-1-(2-methylphenyl)spiro[1H-2-benzofuran-3,4'-cyclohexane]-1'-amine?
The InChIKey is VQMOQOMRNKVFPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO/c1-16-8-4-5-9-18(16)21-19-10-6-7-11-20(19)22(24-21)14-12-17(13-15-22)23(2)3/h4-11,17,21H,12-15H2,1-3H3.
What are the key properties of N,N-dimethyl-1-(2-methylphenyl)spiro[1H-2-benzofuran-3,4'-cyclohexane]-1'-amine?
N,N-dimethyl-1-(2-methylphenyl)spiro[1H-2-benzofuran-3,4'-cyclohexane]-1'-amine has a molecular weight of 321.46 g/mol, XLogP of 4.81, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-1-(2-methylphenyl)spiro[1H-2-benzofuran-3,4'-cyclohexane]-1'-amine is sourced from PubChem (CID 12717459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).