(1S,12S,13S)-12,14,14-trimethyl-3-azatetracyclo[11.1.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaen-10-amine

C17H20N2 — CID 45113510

IUPAC(1S,12S,13S)-12,14,14-trimethyl-3-azatetracyclo[11.1.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaen-10-amine
SMILESC[C@@H]1c2c(nc3ccccc3c2N)[C@H]2C[C@@H]1C2(C)C
InChIInChI=1S/C17H20N2/c1-9-11-8-12(17(11,2)3)16-14(9)15(18)10-6-4-5-7-13(10)19-16/h4-7,9,11-12H,8H2,1-3H3,(H2,18,19)/t9-,11-,12+/m0/s1
InChIKeyKZKATSIFLDWESA-ZMLRMANQSA-N
MW252.36 g/mol
LogP4.06
Rot. Bonds

About (1S,12S,13S)-12,14,14-trimethyl-3-azatetracyclo[11.1.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaen-10-amine

(1S,12S,13S)-12,14,14-trimethyl-3-azatetracyclo[11.1.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaen-10-amine (PubChem CID 45113510) has the molecular formula C17H20N2 and a molecular weight of 252.36 g/mol. Its IUPAC name is (1S,12S,13S)-12,14,14-trimethyl-3-azatetracyclo[11.1.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaen-10-amine.

Molecular Properties

Compound Name(1S,12S,13S)-12,14,14-trimethyl-3-azatetracyclo[11.1.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaen-10-amine
PubChem CID45113510
Molecular FormulaC17H20N2
Molecular Weight252.36 g/mol
Exact Mass252.16
IUPAC Name(1S,12S,13S)-12,14,14-trimethyl-3-azatetracyclo[11.1.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaen-10-amine
SMILESC[C@@H]1c2c(nc3ccccc3c2N)[C@H]2C[C@@H]1C2(C)C
InChIInChI=1S/C17H20N2/c1-9-11-8-12(17(11,2)3)16-14(9)15(18)10-6-4-5-7-13(10)19-16/h4-7,9,11-12H,8H2,1-3H3,(H2,18,19)/t9-,11-,12+/m0/s1
InChIKeyKZKATSIFLDWESA-ZMLRMANQSA-N
XLogP4.06
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.36
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (1S,12S,13S)-12,14,14-trimethyl-3-azatetracyclo[11.1.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaen-10-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,12S,13S)-12,14,14-trimethyl-3-azatetracyclo[11.1.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaen-10-amine?
The IUPAC name of (1S,12S,13S)-12,14,14-trimethyl-3-azatetracyclo[11.1.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaen-10-amine (CID 45113510) is (1S,12S,13S)-12,14,14-trimethyl-3-azatetracyclo[11.1.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaen-10-amine.
What is the SMILES notation for (1S,12S,13S)-12,14,14-trimethyl-3-azatetracyclo[11.1.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaen-10-amine?
The canonical SMILES for (1S,12S,13S)-12,14,14-trimethyl-3-azatetracyclo[11.1.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaen-10-amine is C[C@@H]1c2c(nc3ccccc3c2N)[C@H]2C[C@@H]1C2(C)C.
What is the InChIKey of (1S,12S,13S)-12,14,14-trimethyl-3-azatetracyclo[11.1.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaen-10-amine?
The InChIKey is KZKATSIFLDWESA-ZMLRMANQSA-N. The full InChI is InChI=1S/C17H20N2/c1-9-11-8-12(17(11,2)3)16-14(9)15(18)10-6-4-5-7-13(10)19-16/h4-7,9,11-12H,8H2,1-3H3,(H2,18,19)/t9-,11-,12+/m0/s1.
What are the key properties of (1S,12S,13S)-12,14,14-trimethyl-3-azatetracyclo[11.1.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaen-10-amine?
(1S,12S,13S)-12,14,14-trimethyl-3-azatetracyclo[11.1.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaen-10-amine has a molecular weight of 252.36 g/mol, XLogP of 4.06, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,12S,13S)-12,14,14-trimethyl-3-azatetracyclo[11.1.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaen-10-amine is sourced from PubChem (CID 45113510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).