(1Z,4Z,6Z,8E,14Z)-12-methylbicyclo[6.4.4]hexadeca-1(13),2,4,6,8(16),14-hexaen-9-amine

C17H21N — CID 163677284

IUPAC(1Z,4Z,6Z,8E,14Z)-12-methylbicyclo[6.4.4]hexadeca-1(13),2,4,6,8(16),14-hexaen-9-amine
SMILESCC1CCC(N)C2=C\C=C/C=C/1C=C/C=C/C=C\2
InChIInChI=1S/C17H21N/c1-14-12-13-17(18)16-10-5-3-2-4-8-15(14)9-6-7-11-16/h2-11,14,17H,12-13,18H2,1H3/b3-2-,4-2?,5-3-,7-6-,8-4?,9-6-,10-5-,11-7-,15-8?,15-9+,16-10-,16-11-
InChIKeyJHTPTQCGWOTETE-UBNQAFEKSA-N
MW239.36 g/mol
LogP3.83
Rot. Bonds

About (1Z,4Z,6Z,8E,14Z)-12-methylbicyclo[6.4.4]hexadeca-1(13),2,4,6,8(16),14-hexaen-9-amine

(1Z,4Z,6Z,8E,14Z)-12-methylbicyclo[6.4.4]hexadeca-1(13),2,4,6,8(16),14-hexaen-9-amine (PubChem CID 163677284) has the molecular formula C17H21N and a molecular weight of 239.36 g/mol. Its IUPAC name is (1Z,4Z,6Z,8E,14Z)-12-methylbicyclo[6.4.4]hexadeca-1(13),2,4,6,8(16),14-hexaen-9-amine.

Molecular Properties

Compound Name(1Z,4Z,6Z,8E,14Z)-12-methylbicyclo[6.4.4]hexadeca-1(13),2,4,6,8(16),14-hexaen-9-amine
PubChem CID163677284
Molecular FormulaC17H21N
Molecular Weight239.36 g/mol
Exact Mass239.17
IUPAC Name(1Z,4Z,6Z,8E,14Z)-12-methylbicyclo[6.4.4]hexadeca-1(13),2,4,6,8(16),14-hexaen-9-amine
SMILESCC1CCC(N)C2=C\C=C/C=C/1C=C/C=C/C=C\2
InChIInChI=1S/C17H21N/c1-14-12-13-17(18)16-10-5-3-2-4-8-15(14)9-6-7-11-16/h2-11,14,17H,12-13,18H2,1H3/b3-2-,4-2?,5-3-,7-6-,8-4?,9-6-,10-5-,11-7-,15-8?,15-9+,16-10-,16-11-
InChIKeyJHTPTQCGWOTETE-UBNQAFEKSA-N
XLogP3.83
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.36
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (1Z,4Z,6Z,8E,14Z)-12-methylbicyclo[6.4.4]hexadeca-1(13),2,4,6,8(16),14-hexaen-9-amine?
The IUPAC name of (1Z,4Z,6Z,8E,14Z)-12-methylbicyclo[6.4.4]hexadeca-1(13),2,4,6,8(16),14-hexaen-9-amine (CID 163677284) is (1Z,4Z,6Z,8E,14Z)-12-methylbicyclo[6.4.4]hexadeca-1(13),2,4,6,8(16),14-hexaen-9-amine.
What is the SMILES notation for (1Z,4Z,6Z,8E,14Z)-12-methylbicyclo[6.4.4]hexadeca-1(13),2,4,6,8(16),14-hexaen-9-amine?
The canonical SMILES for (1Z,4Z,6Z,8E,14Z)-12-methylbicyclo[6.4.4]hexadeca-1(13),2,4,6,8(16),14-hexaen-9-amine is CC1CCC(N)C2=C\C=C/C=C/1C=C/C=C/C=C\2.
What is the InChIKey of (1Z,4Z,6Z,8E,14Z)-12-methylbicyclo[6.4.4]hexadeca-1(13),2,4,6,8(16),14-hexaen-9-amine?
The InChIKey is JHTPTQCGWOTETE-UBNQAFEKSA-N. The full InChI is InChI=1S/C17H21N/c1-14-12-13-17(18)16-10-5-3-2-4-8-15(14)9-6-7-11-16/h2-11,14,17H,12-13,18H2,1H3/b3-2-,4-2?,5-3-,7-6-,8-4?,9-6-,10-5-,11-7-,15-8?,15-9+,16-10-,16-11-.
What are the key properties of (1Z,4Z,6Z,8E,14Z)-12-methylbicyclo[6.4.4]hexadeca-1(13),2,4,6,8(16),14-hexaen-9-amine?
(1Z,4Z,6Z,8E,14Z)-12-methylbicyclo[6.4.4]hexadeca-1(13),2,4,6,8(16),14-hexaen-9-amine has a molecular weight of 239.36 g/mol, XLogP of 3.83, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z,4Z,6Z,8E,14Z)-12-methylbicyclo[6.4.4]hexadeca-1(13),2,4,6,8(16),14-hexaen-9-amine is sourced from PubChem (CID 163677284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).