(E)-3-(9-methyl-9,11-diazatetracyclo[9.2.2.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-5-yl)prop-2-en-1-amine

C17H21N3 — CID 117422193

IUPAC(E)-3-(9-methyl-9,11-diazatetracyclo[9.2.2.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-5-yl)prop-2-en-1-amine
SMILESCn1c2c(c3cc(/C=C/CN)ccc31)C1CCN2CC1
InChIInChI=1S/C17H21N3/c1-19-15-5-4-12(3-2-8-18)11-14(15)16-13-6-9-20(10-7-13)17(16)19/h2-5,11,13H,6-10,18H2,1H3/b3-2+
InChIKeyKTLDNOYYLZQOSO-NSCUHMNNSA-N
MW267.38 g/mol
LogP2.85
Rot. Bonds2

About (E)-3-(9-methyl-9,11-diazatetracyclo[9.2.2.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-5-yl)prop-2-en-1-amine

(E)-3-(9-methyl-9,11-diazatetracyclo[9.2.2.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-5-yl)prop-2-en-1-amine (PubChem CID 117422193) has the molecular formula C17H21N3 and a molecular weight of 267.38 g/mol. Its IUPAC name is (E)-3-(9-methyl-9,11-diazatetracyclo[9.2.2.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-5-yl)prop-2-en-1-amine.

Molecular Properties

Compound Name(E)-3-(9-methyl-9,11-diazatetracyclo[9.2.2.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-5-yl)prop-2-en-1-amine
PubChem CID117422193
Molecular FormulaC17H21N3
Molecular Weight267.38 g/mol
Exact Mass267.17
IUPAC Name(E)-3-(9-methyl-9,11-diazatetracyclo[9.2.2.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-5-yl)prop-2-en-1-amine
SMILESCn1c2c(c3cc(/C=C/CN)ccc31)C1CCN2CC1
InChIInChI=1S/C17H21N3/c1-19-15-5-4-12(3-2-8-18)11-14(15)16-13-6-9-20(10-7-13)17(16)19/h2-5,11,13H,6-10,18H2,1H3/b3-2+
InChIKeyKTLDNOYYLZQOSO-NSCUHMNNSA-N
XLogP2.85
TPSA34.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.38
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (E)-3-(9-methyl-9,11-diazatetracyclo[9.2.2.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-5-yl)prop-2-en-1-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(9-methyl-9,11-diazatetracyclo[9.2.2.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-5-yl)prop-2-en-1-amine?
The IUPAC name of (E)-3-(9-methyl-9,11-diazatetracyclo[9.2.2.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-5-yl)prop-2-en-1-amine (CID 117422193) is (E)-3-(9-methyl-9,11-diazatetracyclo[9.2.2.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-5-yl)prop-2-en-1-amine.
What is the SMILES notation for (E)-3-(9-methyl-9,11-diazatetracyclo[9.2.2.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-5-yl)prop-2-en-1-amine?
The canonical SMILES for (E)-3-(9-methyl-9,11-diazatetracyclo[9.2.2.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-5-yl)prop-2-en-1-amine is Cn1c2c(c3cc(/C=C/CN)ccc31)C1CCN2CC1.
What is the InChIKey of (E)-3-(9-methyl-9,11-diazatetracyclo[9.2.2.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-5-yl)prop-2-en-1-amine?
The InChIKey is KTLDNOYYLZQOSO-NSCUHMNNSA-N. The full InChI is InChI=1S/C17H21N3/c1-19-15-5-4-12(3-2-8-18)11-14(15)16-13-6-9-20(10-7-13)17(16)19/h2-5,11,13H,6-10,18H2,1H3/b3-2+.
What are the key properties of (E)-3-(9-methyl-9,11-diazatetracyclo[9.2.2.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-5-yl)prop-2-en-1-amine?
(E)-3-(9-methyl-9,11-diazatetracyclo[9.2.2.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-5-yl)prop-2-en-1-amine has a molecular weight of 267.38 g/mol, XLogP of 2.85, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(9-methyl-9,11-diazatetracyclo[9.2.2.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-5-yl)prop-2-en-1-amine is sourced from PubChem (CID 117422193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).