(1R,2R,4S)-N-(3-methylphenyl)spiro[bicyclo[2.2.1]heptane-2,9'-fluorene]-2'-amine

C26H25N — CID 171720729

IUPAC(1R,2R,4S)-N-(3-methylphenyl)spiro[bicyclo[2.2.1]heptane-2,9'-fluorene]-2'-amine
SMILESCc1cccc(Nc2ccc3c(c2)[C@@]2(C[C@H]4CC[C@@H]2C4)c2ccccc2-3)c1
InChIInChI=1S/C26H25N/c1-17-5-4-6-20(13-17)27-21-11-12-23-22-7-2-3-8-24(22)26(25(23)15-21)16-18-9-10-19(26)14-18/h2-8,11-13,15,18-19,27H,9-10,14,16H2,1H3/t18-,19+,26+/m0/s1
InChIKeyDXLDWXZIPNUZNW-GNBJCERTSA-N
MW351.49 g/mol
LogP6.83
Rot. Bonds2

About (1R,2R,4S)-N-(3-methylphenyl)spiro[bicyclo[2.2.1]heptane-2,9'-fluorene]-2'-amine

(1R,2R,4S)-N-(3-methylphenyl)spiro[bicyclo[2.2.1]heptane-2,9'-fluorene]-2'-amine (PubChem CID 171720729) has the molecular formula C26H25N and a molecular weight of 351.49 g/mol. Its IUPAC name is (1R,2R,4S)-N-(3-methylphenyl)spiro[bicyclo[2.2.1]heptane-2,9'-fluorene]-2'-amine.

Molecular Properties

Compound Name(1R,2R,4S)-N-(3-methylphenyl)spiro[bicyclo[2.2.1]heptane-2,9'-fluorene]-2'-amine
PubChem CID171720729
Molecular FormulaC26H25N
Molecular Weight351.49 g/mol
Exact Mass351.20
IUPAC Name(1R,2R,4S)-N-(3-methylphenyl)spiro[bicyclo[2.2.1]heptane-2,9'-fluorene]-2'-amine
SMILESCc1cccc(Nc2ccc3c(c2)[C@@]2(C[C@H]4CC[C@@H]2C4)c2ccccc2-3)c1
InChIInChI=1S/C26H25N/c1-17-5-4-6-20(13-17)27-21-11-12-23-22-7-2-3-8-24(22)26(25(23)15-21)16-18-9-10-19(26)14-18/h2-8,11-13,15,18-19,27H,9-10,14,16H2,1H3/t18-,19+,26+/m0/s1
InChIKeyDXLDWXZIPNUZNW-GNBJCERTSA-N
XLogP6.83
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.49
LogP ≤ 56.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

N-phenylspiro[bicyclo[2.2.1]heptane-2,9'-fluorene]-3'-amine
CID 167288875
N-(9,9-dimethylfluoren-2-yl)-N-(4,7-dimethylnaphthalen-2-yl)spiro[bicyclo[2.2.1]heptane-2,9'-fluorene]-2'-amine
CID 174310180
4-phenyl-N-[4-(2-phenylphenyl)phenyl]-N-[4-(4-spiro[bicyclo[2.2.1]heptane-2,9'-fluorene]-2'-ylphenyl)phenyl]aniline
CID 166508560
3-N-(9,9-diphenylfluoren-2-yl)-1-N-(3-methylphenyl)-5-phenylbenzene-1,3-diamine
CID 139380106
N-phenyl-N-(2-phenylphenyl)spiro[bicyclo[2.2.1]heptane-2,9'-fluorene]-2'-amine
CID 166508502
N-[2-(9,9-dimethylfluoren-1-yl)phenyl]-N-[4-(4-phenylphenyl)phenyl]spiro[bicyclo[2.2.1]heptane-2,9'-fluorene]-2'-amine
CID 170217106
N-(9,9-dimethylfluoren-2-yl)-N-phenylspiro[bicyclo[2.2.1]heptane-2,9'-fluorene]-4'-amine
CID 166508635
N,2-diphenyl-N-(4-spiro[bicyclo[2.2.1]heptane-2,9'-fluorene]-2'-ylphenyl)aniline
CID 166508564
N-naphthalen-2-yl-N-phenanthren-2-ylspiro[bicyclo[2.2.1]heptane-2,9'-fluorene]-2'-amine
CID 166508521
N-(9,9-dimethylfluoren-1-yl)-N-spiro[bicyclo[2.2.1]heptane-2,9'-fluorene]-3'-ylspiro[adamantane-2,9'-fluorene]-2'-amine
CID 168722400
N-[2-(9,9-dimethylfluoren-1-yl)phenyl]-N-[4-[2-(4-phenylphenyl)phenyl]phenyl]spiro[bicyclo[2.2.1]heptane-2,9'-fluorene]-2'-amine
CID 170218290
N-(1-chloronaphthalen-2-yl)-7-methylspiro[bicyclo[3.3.1]nonane-2,9'-fluorene]-2'-amine
CID 164819543

Frequently Asked Questions

What is the IUPAC name of (1R,2R,4S)-N-(3-methylphenyl)spiro[bicyclo[2.2.1]heptane-2,9'-fluorene]-2'-amine?
The IUPAC name of (1R,2R,4S)-N-(3-methylphenyl)spiro[bicyclo[2.2.1]heptane-2,9'-fluorene]-2'-amine (CID 171720729) is (1R,2R,4S)-N-(3-methylphenyl)spiro[bicyclo[2.2.1]heptane-2,9'-fluorene]-2'-amine.
What is the SMILES notation for (1R,2R,4S)-N-(3-methylphenyl)spiro[bicyclo[2.2.1]heptane-2,9'-fluorene]-2'-amine?
The canonical SMILES for (1R,2R,4S)-N-(3-methylphenyl)spiro[bicyclo[2.2.1]heptane-2,9'-fluorene]-2'-amine is Cc1cccc(Nc2ccc3c(c2)[C@@]2(C[C@H]4CC[C@@H]2C4)c2ccccc2-3)c1.
What is the InChIKey of (1R,2R,4S)-N-(3-methylphenyl)spiro[bicyclo[2.2.1]heptane-2,9'-fluorene]-2'-amine?
The InChIKey is DXLDWXZIPNUZNW-GNBJCERTSA-N. The full InChI is InChI=1S/C26H25N/c1-17-5-4-6-20(13-17)27-21-11-12-23-22-7-2-3-8-24(22)26(25(23)15-21)16-18-9-10-19(26)14-18/h2-8,11-13,15,18-19,27H,9-10,14,16H2,1H3/t18-,19+,26+/m0/s1.
What are the key properties of (1R,2R,4S)-N-(3-methylphenyl)spiro[bicyclo[2.2.1]heptane-2,9'-fluorene]-2'-amine?
(1R,2R,4S)-N-(3-methylphenyl)spiro[bicyclo[2.2.1]heptane-2,9'-fluorene]-2'-amine has a molecular weight of 351.49 g/mol, XLogP of 6.83, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,4S)-N-(3-methylphenyl)spiro[bicyclo[2.2.1]heptane-2,9'-fluorene]-2'-amine is sourced from PubChem (CID 171720729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).