1-(6-chlorospiro[3H-1-benzofuran-2,2'-cyclohexane]-1'-yl)-N,N-dimethylmethanamine

C16H22ClNO — CID 13233470

IUPAC1-(6-chlorospiro[3H-1-benzofuran-2,2'-cyclohexane]-1'-yl)-N,N-dimethylmethanamine
SMILESCN(C)CC1CCCCC12Cc1ccc(Cl)cc1O2
InChIInChI=1S/C16H22ClNO/c1-18(2)11-13-5-3-4-8-16(13)10-12-6-7-14(17)9-15(12)19-16/h6-7,9,13H,3-5,8,10-11H2,1-2H3
InChIKeyNNYWZQKZMRPXIS-UHFFFAOYSA-N
MW279.81 g/mol
LogP3.77
Rot. Bonds2

About 1-(6-chlorospiro[3H-1-benzofuran-2,2'-cyclohexane]-1'-yl)-N,N-dimethylmethanamine

1-(6-chlorospiro[3H-1-benzofuran-2,2'-cyclohexane]-1'-yl)-N,N-dimethylmethanamine (PubChem CID 13233470) has the molecular formula C16H22ClNO and a molecular weight of 279.81 g/mol. Its IUPAC name is 1-(6-chlorospiro[3H-1-benzofuran-2,2'-cyclohexane]-1'-yl)-N,N-dimethylmethanamine.

Molecular Properties

Compound Name1-(6-chlorospiro[3H-1-benzofuran-2,2'-cyclohexane]-1'-yl)-N,N-dimethylmethanamine
PubChem CID13233470
Molecular FormulaC16H22ClNO
Molecular Weight279.81 g/mol
Exact Mass279.14
IUPAC Name1-(6-chlorospiro[3H-1-benzofuran-2,2'-cyclohexane]-1'-yl)-N,N-dimethylmethanamine
SMILESCN(C)CC1CCCCC12Cc1ccc(Cl)cc1O2
InChIInChI=1S/C16H22ClNO/c1-18(2)11-13-5-3-4-8-16(13)10-12-6-7-14(17)9-15(12)19-16/h6-7,9,13H,3-5,8,10-11H2,1-2H3
InChIKeyNNYWZQKZMRPXIS-UHFFFAOYSA-N
XLogP3.77
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.81
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(6-chlorospiro[3H-1-benzofuran-2,2'-cyclohexane]-1'-yl)-N,N-dimethylmethanamine?
The IUPAC name of 1-(6-chlorospiro[3H-1-benzofuran-2,2'-cyclohexane]-1'-yl)-N,N-dimethylmethanamine (CID 13233470) is 1-(6-chlorospiro[3H-1-benzofuran-2,2'-cyclohexane]-1'-yl)-N,N-dimethylmethanamine.
What is the SMILES notation for 1-(6-chlorospiro[3H-1-benzofuran-2,2'-cyclohexane]-1'-yl)-N,N-dimethylmethanamine?
The canonical SMILES for 1-(6-chlorospiro[3H-1-benzofuran-2,2'-cyclohexane]-1'-yl)-N,N-dimethylmethanamine is CN(C)CC1CCCCC12Cc1ccc(Cl)cc1O2.
What is the InChIKey of 1-(6-chlorospiro[3H-1-benzofuran-2,2'-cyclohexane]-1'-yl)-N,N-dimethylmethanamine?
The InChIKey is NNYWZQKZMRPXIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClNO/c1-18(2)11-13-5-3-4-8-16(13)10-12-6-7-14(17)9-15(12)19-16/h6-7,9,13H,3-5,8,10-11H2,1-2H3.
What are the key properties of 1-(6-chlorospiro[3H-1-benzofuran-2,2'-cyclohexane]-1'-yl)-N,N-dimethylmethanamine?
1-(6-chlorospiro[3H-1-benzofuran-2,2'-cyclohexane]-1'-yl)-N,N-dimethylmethanamine has a molecular weight of 279.81 g/mol, XLogP of 3.77, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-chlorospiro[3H-1-benzofuran-2,2'-cyclohexane]-1'-yl)-N,N-dimethylmethanamine is sourced from PubChem (CID 13233470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).