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

C16H18N2 — CID 45113509

IUPAC(1R,13R)-14,14-dimethyl-3-azatetracyclo[11.1.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaen-10-amine
SMILESCC1(C)[C@H]2Cc3c(nc4ccccc4c3N)[C@@H]1C2
InChIInChI=1S/C16H18N2/c1-16(2)9-7-11-14(17)10-5-3-4-6-13(10)18-15(11)12(16)8-9/h3-6,9,12H,7-8H2,1-2H3,(H2,17,18)/t9-,12-/m0/s1
InChIKeyGTSFQBURACAVFO-CABZTGNLSA-N
MW238.33 g/mol
LogP3.50
Rot. Bonds

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

(1R,13R)-14,14-dimethyl-3-azatetracyclo[11.1.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaen-10-amine (PubChem CID 45113509) has the molecular formula C16H18N2 and a molecular weight of 238.33 g/mol. Its IUPAC name is (1R,13R)-14,14-dimethyl-3-azatetracyclo[11.1.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaen-10-amine.

Molecular Properties

Compound Name(1R,13R)-14,14-dimethyl-3-azatetracyclo[11.1.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaen-10-amine
PubChem CID45113509
Molecular FormulaC16H18N2
Molecular Weight238.33 g/mol
Exact Mass238.15
IUPAC Name(1R,13R)-14,14-dimethyl-3-azatetracyclo[11.1.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaen-10-amine
SMILESCC1(C)[C@H]2Cc3c(nc4ccccc4c3N)[C@@H]1C2
InChIInChI=1S/C16H18N2/c1-16(2)9-7-11-14(17)10-5-3-4-6-13(10)18-15(11)12(16)8-9/h3-6,9,12H,7-8H2,1-2H3,(H2,17,18)/t9-,12-/m0/s1
InChIKeyGTSFQBURACAVFO-CABZTGNLSA-N
XLogP3.50
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1R,13R)-14,14-dimethyl-3-azatetracyclo[11.1.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaen-10-amine?
The IUPAC name of (1R,13R)-14,14-dimethyl-3-azatetracyclo[11.1.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaen-10-amine (CID 45113509) is (1R,13R)-14,14-dimethyl-3-azatetracyclo[11.1.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaen-10-amine.
What is the SMILES notation for (1R,13R)-14,14-dimethyl-3-azatetracyclo[11.1.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaen-10-amine?
The canonical SMILES for (1R,13R)-14,14-dimethyl-3-azatetracyclo[11.1.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaen-10-amine is CC1(C)[C@H]2Cc3c(nc4ccccc4c3N)[C@@H]1C2.
What is the InChIKey of (1R,13R)-14,14-dimethyl-3-azatetracyclo[11.1.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaen-10-amine?
The InChIKey is GTSFQBURACAVFO-CABZTGNLSA-N. The full InChI is InChI=1S/C16H18N2/c1-16(2)9-7-11-14(17)10-5-3-4-6-13(10)18-15(11)12(16)8-9/h3-6,9,12H,7-8H2,1-2H3,(H2,17,18)/t9-,12-/m0/s1.
What are the key properties of (1R,13R)-14,14-dimethyl-3-azatetracyclo[11.1.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaen-10-amine?
(1R,13R)-14,14-dimethyl-3-azatetracyclo[11.1.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaen-10-amine has a molecular weight of 238.33 g/mol, XLogP of 3.50, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,13R)-14,14-dimethyl-3-azatetracyclo[11.1.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaen-10-amine is sourced from PubChem (CID 45113509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).