2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-2-(2,3-dichlorophenyl)ethanamine

C16H23Cl2N3 — CID 63149837

IUPAC2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-2-(2,3-dichlorophenyl)ethanamine
SMILESNCC(c1cccc(Cl)c1Cl)N1CCCN2CCCC2C1
InChIInChI=1S/C16H23Cl2N3/c17-14-6-1-5-13(16(14)18)15(10-19)21-9-3-8-20-7-2-4-12(20)11-21/h1,5-6,12,15H,2-4,7-11,19H2
InChIKeyCMKNSJIRNXSSCS-UHFFFAOYSA-N
MW328.29 g/mol
LogP3.16
Rot. Bonds3

About 2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-2-(2,3-dichlorophenyl)ethanamine

2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-2-(2,3-dichlorophenyl)ethanamine (PubChem CID 63149837) has the molecular formula C16H23Cl2N3 and a molecular weight of 328.29 g/mol. Its IUPAC name is 2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-2-(2,3-dichlorophenyl)ethanamine.

Molecular Properties

Compound Name2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-2-(2,3-dichlorophenyl)ethanamine
PubChem CID63149837
Molecular FormulaC16H23Cl2N3
Molecular Weight328.29 g/mol
Exact Mass327.13
IUPAC Name2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-2-(2,3-dichlorophenyl)ethanamine
SMILESNCC(c1cccc(Cl)c1Cl)N1CCCN2CCCC2C1
InChIInChI=1S/C16H23Cl2N3/c17-14-6-1-5-13(16(14)18)15(10-19)21-9-3-8-20-7-2-4-12(20)11-21/h1,5-6,12,15H,2-4,7-11,19H2
InChIKeyCMKNSJIRNXSSCS-UHFFFAOYSA-N
XLogP3.16
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.29
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-2-(2,3-dichlorophenyl)ethanamine?
The IUPAC name of 2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-2-(2,3-dichlorophenyl)ethanamine (CID 63149837) is 2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-2-(2,3-dichlorophenyl)ethanamine.
What is the SMILES notation for 2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-2-(2,3-dichlorophenyl)ethanamine?
The canonical SMILES for 2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-2-(2,3-dichlorophenyl)ethanamine is NCC(c1cccc(Cl)c1Cl)N1CCCN2CCCC2C1.
What is the InChIKey of 2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-2-(2,3-dichlorophenyl)ethanamine?
The InChIKey is CMKNSJIRNXSSCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23Cl2N3/c17-14-6-1-5-13(16(14)18)15(10-19)21-9-3-8-20-7-2-4-12(20)11-21/h1,5-6,12,15H,2-4,7-11,19H2.
What are the key properties of 2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-2-(2,3-dichlorophenyl)ethanamine?
2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-2-(2,3-dichlorophenyl)ethanamine has a molecular weight of 328.29 g/mol, XLogP of 3.16, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-2-(2,3-dichlorophenyl)ethanamine is sourced from PubChem (CID 63149837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).