(Z)-2-(2-ethyl-1,7-dihydropyrrolo[2,3-d]azepin-3-yl)-N-methylethenamine

C13H17N3 — CID 143295815

IUPAC(Z)-2-(2-ethyl-1,7-dihydropyrrolo[2,3-d]azepin-3-yl)-N-methylethenamine
SMILESCCc1[nH]c2c(c1/C=C\NC)=CC=NCC=2
InChIInChI=1S/C13H17N3/c1-3-12-10(4-7-14-2)11-5-8-15-9-6-13(11)16-12/h4-8,14,16H,3,9H2,1-2H3/b7-4-
InChIKeySTKWDHSSXWORBZ-DAXSKMNVSA-N
MW215.30 g/mol
LogP0.41
Rot. Bonds3

About (Z)-2-(2-ethyl-1,7-dihydropyrrolo[2,3-d]azepin-3-yl)-N-methylethenamine

(Z)-2-(2-ethyl-1,7-dihydropyrrolo[2,3-d]azepin-3-yl)-N-methylethenamine (PubChem CID 143295815) has the molecular formula C13H17N3 and a molecular weight of 215.30 g/mol. Its IUPAC name is (Z)-2-(2-ethyl-1,7-dihydropyrrolo[2,3-d]azepin-3-yl)-N-methylethenamine.

Molecular Properties

Compound Name(Z)-2-(2-ethyl-1,7-dihydropyrrolo[2,3-d]azepin-3-yl)-N-methylethenamine
PubChem CID143295815
Molecular FormulaC13H17N3
Molecular Weight215.30 g/mol
Exact Mass215.14
IUPAC Name(Z)-2-(2-ethyl-1,7-dihydropyrrolo[2,3-d]azepin-3-yl)-N-methylethenamine
SMILESCCc1[nH]c2c(c1/C=C\NC)=CC=NCC=2
InChIInChI=1S/C13H17N3/c1-3-12-10(4-7-14-2)11-5-8-15-9-6-13(11)16-12/h4-8,14,16H,3,9H2,1-2H3/b7-4-
InChIKeySTKWDHSSXWORBZ-DAXSKMNVSA-N
XLogP0.41
TPSA40.18 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.30
LogP ≤ 50.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (Z)-2-(2-ethyl-1,7-dihydropyrrolo[2,3-d]azepin-3-yl)-N-methylethenamine?
The IUPAC name of (Z)-2-(2-ethyl-1,7-dihydropyrrolo[2,3-d]azepin-3-yl)-N-methylethenamine (CID 143295815) is (Z)-2-(2-ethyl-1,7-dihydropyrrolo[2,3-d]azepin-3-yl)-N-methylethenamine.
What is the SMILES notation for (Z)-2-(2-ethyl-1,7-dihydropyrrolo[2,3-d]azepin-3-yl)-N-methylethenamine?
The canonical SMILES for (Z)-2-(2-ethyl-1,7-dihydropyrrolo[2,3-d]azepin-3-yl)-N-methylethenamine is CCc1[nH]c2c(c1/C=C\NC)=CC=NCC=2.
What is the InChIKey of (Z)-2-(2-ethyl-1,7-dihydropyrrolo[2,3-d]azepin-3-yl)-N-methylethenamine?
The InChIKey is STKWDHSSXWORBZ-DAXSKMNVSA-N. The full InChI is InChI=1S/C13H17N3/c1-3-12-10(4-7-14-2)11-5-8-15-9-6-13(11)16-12/h4-8,14,16H,3,9H2,1-2H3/b7-4-.
What are the key properties of (Z)-2-(2-ethyl-1,7-dihydropyrrolo[2,3-d]azepin-3-yl)-N-methylethenamine?
(Z)-2-(2-ethyl-1,7-dihydropyrrolo[2,3-d]azepin-3-yl)-N-methylethenamine has a molecular weight of 215.30 g/mol, XLogP of 0.41, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-(2-ethyl-1,7-dihydropyrrolo[2,3-d]azepin-3-yl)-N-methylethenamine is sourced from PubChem (CID 143295815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).