(1E,5R)-1-ethylidene-6-methyl-7-[(Z)-prop-1-enyl]-N,N-dipropyl-2,4,5,6-tetrahydroisoindol-5-amine

C20H32N2 — CID 71016261

IUPAC(1E,5R)-1-ethylidene-6-methyl-7-[(Z)-prop-1-enyl]-N,N-dipropyl-2,4,5,6-tetrahydroisoindol-5-amine
SMILESC/C=C\C1=c2c(c[nH]/c2=C/C)C[C@@H](N(CCC)CCC)C1C
InChIInChI=1S/C20H32N2/c1-6-10-17-15(5)19(22(11-7-2)12-8-3)13-16-14-21-18(9-4)20(16)17/h6,9-10,14-15,19,21H,7-8,11-13H2,1-5H3/b10-6-,18-9+/t15?,19-/m1/s1
InChIKeyGVBOGIGNEWYKDI-UBLMTEQTSA-N
MW300.49 g/mol
LogP3.22
Rot. Bonds6

About (1E,5R)-1-ethylidene-6-methyl-7-[(Z)-prop-1-enyl]-N,N-dipropyl-2,4,5,6-tetrahydroisoindol-5-amine

(1E,5R)-1-ethylidene-6-methyl-7-[(Z)-prop-1-enyl]-N,N-dipropyl-2,4,5,6-tetrahydroisoindol-5-amine (PubChem CID 71016261) has the molecular formula C20H32N2 and a molecular weight of 300.49 g/mol. Its IUPAC name is (1E,5R)-1-ethylidene-6-methyl-7-[(Z)-prop-1-enyl]-N,N-dipropyl-2,4,5,6-tetrahydroisoindol-5-amine.

Molecular Properties

Compound Name(1E,5R)-1-ethylidene-6-methyl-7-[(Z)-prop-1-enyl]-N,N-dipropyl-2,4,5,6-tetrahydroisoindol-5-amine
PubChem CID71016261
Molecular FormulaC20H32N2
Molecular Weight300.49 g/mol
Exact Mass300.26
IUPAC Name(1E,5R)-1-ethylidene-6-methyl-7-[(Z)-prop-1-enyl]-N,N-dipropyl-2,4,5,6-tetrahydroisoindol-5-amine
SMILESC/C=C\C1=c2c(c[nH]/c2=C/C)C[C@@H](N(CCC)CCC)C1C
InChIInChI=1S/C20H32N2/c1-6-10-17-15(5)19(22(11-7-2)12-8-3)13-16-14-21-18(9-4)20(16)17/h6,9-10,14-15,19,21H,7-8,11-13H2,1-5H3/b10-6-,18-9+/t15?,19-/m1/s1
InChIKeyGVBOGIGNEWYKDI-UBLMTEQTSA-N
XLogP3.22
TPSA19.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.49
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (1E,5R)-1-ethylidene-6-methyl-7-[(Z)-prop-1-enyl]-N,N-dipropyl-2,4,5,6-tetrahydroisoindol-5-amine?
The IUPAC name of (1E,5R)-1-ethylidene-6-methyl-7-[(Z)-prop-1-enyl]-N,N-dipropyl-2,4,5,6-tetrahydroisoindol-5-amine (CID 71016261) is (1E,5R)-1-ethylidene-6-methyl-7-[(Z)-prop-1-enyl]-N,N-dipropyl-2,4,5,6-tetrahydroisoindol-5-amine.
What is the SMILES notation for (1E,5R)-1-ethylidene-6-methyl-7-[(Z)-prop-1-enyl]-N,N-dipropyl-2,4,5,6-tetrahydroisoindol-5-amine?
The canonical SMILES for (1E,5R)-1-ethylidene-6-methyl-7-[(Z)-prop-1-enyl]-N,N-dipropyl-2,4,5,6-tetrahydroisoindol-5-amine is C/C=C\C1=c2c(c[nH]/c2=C/C)C[C@@H](N(CCC)CCC)C1C.
What is the InChIKey of (1E,5R)-1-ethylidene-6-methyl-7-[(Z)-prop-1-enyl]-N,N-dipropyl-2,4,5,6-tetrahydroisoindol-5-amine?
The InChIKey is GVBOGIGNEWYKDI-UBLMTEQTSA-N. The full InChI is InChI=1S/C20H32N2/c1-6-10-17-15(5)19(22(11-7-2)12-8-3)13-16-14-21-18(9-4)20(16)17/h6,9-10,14-15,19,21H,7-8,11-13H2,1-5H3/b10-6-,18-9+/t15?,19-/m1/s1.
What are the key properties of (1E,5R)-1-ethylidene-6-methyl-7-[(Z)-prop-1-enyl]-N,N-dipropyl-2,4,5,6-tetrahydroisoindol-5-amine?
(1E,5R)-1-ethylidene-6-methyl-7-[(Z)-prop-1-enyl]-N,N-dipropyl-2,4,5,6-tetrahydroisoindol-5-amine has a molecular weight of 300.49 g/mol, XLogP of 3.22, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,5R)-1-ethylidene-6-methyl-7-[(Z)-prop-1-enyl]-N,N-dipropyl-2,4,5,6-tetrahydroisoindol-5-amine is sourced from PubChem (CID 71016261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).