N-[[2,7'-bis(diethylaminomethyl)-9,9'-spirobi[fluorene]-2'-yl]methyl]-N-ethylethanamine

C40H49N3 — CID 122543015

IUPACN-[[2,7'-bis(diethylaminomethyl)-9,9'-spirobi[fluorene]-2'-yl]methyl]-N-ethylethanamine
SMILESCCN(CC)Cc1ccc2c(c1)C1(c3ccccc3-2)c2cc(CN(CC)CC)ccc2-c2ccc(CN(CC)CC)cc21
InChIInChI=1S/C40H49N3/c1-7-41(8-2)26-29-17-20-33-32-15-13-14-16-36(32)40(37(33)23-29)38-24-30(27-42(9-3)10-4)18-21-34(38)35-22-19-31(25-39(35)40)28-43(11-5)12-6/h13-25H,7-12,26-28H2,1-6H3
InChIKeySKEPWJGVOGFZQQ-UHFFFAOYSA-N
MW571.85 g/mol
LogP8.56
Rot. Bonds12

About N-[[2,7'-bis(diethylaminomethyl)-9,9'-spirobi[fluorene]-2'-yl]methyl]-N-ethylethanamine

N-[[2,7'-bis(diethylaminomethyl)-9,9'-spirobi[fluorene]-2'-yl]methyl]-N-ethylethanamine (PubChem CID 122543015) has the molecular formula C40H49N3 and a molecular weight of 571.85 g/mol. Its IUPAC name is N-[[2,7'-bis(diethylaminomethyl)-9,9'-spirobi[fluorene]-2'-yl]methyl]-N-ethylethanamine.

Molecular Properties

Compound NameN-[[2,7'-bis(diethylaminomethyl)-9,9'-spirobi[fluorene]-2'-yl]methyl]-N-ethylethanamine
PubChem CID122543015
Molecular FormulaC40H49N3
Molecular Weight571.85 g/mol
Exact Mass571.39
IUPAC NameN-[[2,7'-bis(diethylaminomethyl)-9,9'-spirobi[fluorene]-2'-yl]methyl]-N-ethylethanamine
SMILESCCN(CC)Cc1ccc2c(c1)C1(c3ccccc3-2)c2cc(CN(CC)CC)ccc2-c2ccc(CN(CC)CC)cc21
InChIInChI=1S/C40H49N3/c1-7-41(8-2)26-29-17-20-33-32-15-13-14-16-36(32)40(37(33)23-29)38-24-30(27-42(9-3)10-4)18-21-34(38)35-22-19-31(25-39(35)40)28-43(11-5)12-6/h13-25H,7-12,26-28H2,1-6H3
InChIKeySKEPWJGVOGFZQQ-UHFFFAOYSA-N
XLogP8.56
TPSA9.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.85
LogP ≤ 58.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

9,9-diphenylfluorene;N-[(9,9-diphenylfluoren-2-yl)methyl]-N-ethylethanamine;ethane
CID 157306926
N,N-bis[(9,9-dimethylfluoren-2-yl)methyl]ethanamine;N,N-bis(9,9'-spirobi[fluorene]-2-ylmethyl)ethanamine;N-[(9,9-diphenylfluoren-2-yl)methyl]-N-(9,9'-spirobi[fluorene]-2-ylmethyl)ethanamine;ethane
CID 157264085
N-[[4'-(diethylaminomethyl)-9,9'-spirobi[fluorene]-4-yl]methyl]-N-ethylethanamine;N-[[6-(diethylaminomethyl)-9,9'-spirobi[fluorene]-3-yl]methyl]-N-ethylethanamine;ethane;N-ethyl-N-(9,9'-spirobi[fluorene]-1'-ylmethyl)ethanamine;N-ethyl-N-(9,9'-spirobi[fluorene]-2-ylmethyl)ethanamine;N-ethyl-N-(9,9'-spirobi[fluorene]-3-ylmethyl)ethanamine;N-ethyl-N-(9,9'-spirobi[fluorene]-4'-ylmethyl)ethanamine
CID 162017563
N-propan-2-yl-N-(9,9'-spirobi[fluorene]-2-ylmethyl)aniline
CID 167208801
2'-ethyl-9,9-dimethylspiro[anthracene-10,9'-fluorene]
CID 142481262
N,N-dimethylethanamine;9,9'-spirobi[fluorene]
CID 165010246
2,2',7'-trimethyl-9,9'-spirobi[fluorene]
CID 20807057
2,6-dimethyl-9,9'-spirobi[fluorene];3,3'-dimethyl-9,9'-spirobi[fluorene];ethane
CID 159071810
5-bromo-2-ethyl-9,9'-spirobi[fluorene]
CID 142521287
CID 58607554
CID 58607554
2-benzylspiro[fluorene-9,9'-xanthene]
CID 155763710
2-(trifluoromethoxymethyl)-9,9'-spirobi[fluorene]
CID 123921989

Frequently Asked Questions

What is the IUPAC name of N-[[2,7'-bis(diethylaminomethyl)-9,9'-spirobi[fluorene]-2'-yl]methyl]-N-ethylethanamine?
The IUPAC name of N-[[2,7'-bis(diethylaminomethyl)-9,9'-spirobi[fluorene]-2'-yl]methyl]-N-ethylethanamine (CID 122543015) is N-[[2,7'-bis(diethylaminomethyl)-9,9'-spirobi[fluorene]-2'-yl]methyl]-N-ethylethanamine.
What is the SMILES notation for N-[[2,7'-bis(diethylaminomethyl)-9,9'-spirobi[fluorene]-2'-yl]methyl]-N-ethylethanamine?
The canonical SMILES for N-[[2,7'-bis(diethylaminomethyl)-9,9'-spirobi[fluorene]-2'-yl]methyl]-N-ethylethanamine is CCN(CC)Cc1ccc2c(c1)C1(c3ccccc3-2)c2cc(CN(CC)CC)ccc2-c2ccc(CN(CC)CC)cc21.
What is the InChIKey of N-[[2,7'-bis(diethylaminomethyl)-9,9'-spirobi[fluorene]-2'-yl]methyl]-N-ethylethanamine?
The InChIKey is SKEPWJGVOGFZQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H49N3/c1-7-41(8-2)26-29-17-20-33-32-15-13-14-16-36(32)40(37(33)23-29)38-24-30(27-42(9-3)10-4)18-21-34(38)35-22-19-31(25-39(35)40)28-43(11-5)12-6/h13-25H,7-12,26-28H2,1-6H3.
What are the key properties of N-[[2,7'-bis(diethylaminomethyl)-9,9'-spirobi[fluorene]-2'-yl]methyl]-N-ethylethanamine?
N-[[2,7'-bis(diethylaminomethyl)-9,9'-spirobi[fluorene]-2'-yl]methyl]-N-ethylethanamine has a molecular weight of 571.85 g/mol, XLogP of 8.56, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2,7'-bis(diethylaminomethyl)-9,9'-spirobi[fluorene]-2'-yl]methyl]-N-ethylethanamine is sourced from PubChem (CID 122543015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).