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

C16H24ClN3 — CID 114861027

IUPAC2-[2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-4-chlorophenyl]ethanamine
SMILESNCCc1ccc(Cl)cc1N1CCCN2CCCC2C1
InChIInChI=1S/C16H24ClN3/c17-14-5-4-13(6-7-18)16(11-14)20-10-2-9-19-8-1-3-15(19)12-20/h4-5,11,15H,1-3,6-10,12,18H2
InChIKeyOUWRVEJUHYYXSU-UHFFFAOYSA-N
MW293.84 g/mol
LogP2.52
Rot. Bonds3

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

2-[2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-4-chlorophenyl]ethanamine (PubChem CID 114861027) has the molecular formula C16H24ClN3 and a molecular weight of 293.84 g/mol. Its IUPAC name is 2-[2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-4-chlorophenyl]ethanamine.

Molecular Properties

Compound Name2-[2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-4-chlorophenyl]ethanamine
PubChem CID114861027
Molecular FormulaC16H24ClN3
Molecular Weight293.84 g/mol
Exact Mass293.17
IUPAC Name2-[2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-4-chlorophenyl]ethanamine
SMILESNCCc1ccc(Cl)cc1N1CCCN2CCCC2C1
InChIInChI=1S/C16H24ClN3/c17-14-5-4-13(6-7-18)16(11-14)20-10-2-9-19-8-1-3-15(19)12-20/h4-5,11,15H,1-3,6-10,12,18H2
InChIKeyOUWRVEJUHYYXSU-UHFFFAOYSA-N
XLogP2.52
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.84
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[2-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-4-chlorophenyl]ethanamine
CID 114861974
2-[4-chloro-2-(3-pyrrolidin-1-ylpyrrolidin-1-yl)phenyl]ethanamine
CID 114860944
2-(2,5-dichlorophenyl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine
CID 79939288
[4-chloro-2-(3-piperidin-1-ylpyrrolidin-1-yl)phenyl]methanamine
CID 63172008
1-[5-chloro-2-(chloromethyl)phenyl]-3-pyrrolidin-1-ylpyrrolidine
CID 114846658
2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-4-chloroaniline
CID 113315828
[2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-4-bromophenyl]methanamine
CID 63150594
2-[4-chloro-2-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)phenyl]ethanamine
CID 114862082
[5-chloro-2-(3-pyrrolidin-1-ylpyrrolidin-1-yl)phenyl]methanamine
CID 63171616
[2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-4-methoxyphenyl]methanamine
CID 81299811
2-[5-chloro-2-(4-cyclopentylpiperazin-1-yl)phenyl]ethanamine
CID 114860829
(9aS)-2-[(2,4-dichlorophenyl)methyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine
CID 124738071

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-4-chlorophenyl]ethanamine?
The IUPAC name of 2-[2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-4-chlorophenyl]ethanamine (CID 114861027) is 2-[2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-4-chlorophenyl]ethanamine.
What is the SMILES notation for 2-[2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-4-chlorophenyl]ethanamine?
The canonical SMILES for 2-[2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-4-chlorophenyl]ethanamine is NCCc1ccc(Cl)cc1N1CCCN2CCCC2C1.
What is the InChIKey of 2-[2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-4-chlorophenyl]ethanamine?
The InChIKey is OUWRVEJUHYYXSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24ClN3/c17-14-5-4-13(6-7-18)16(11-14)20-10-2-9-19-8-1-3-15(19)12-20/h4-5,11,15H,1-3,6-10,12,18H2.
What are the key properties of 2-[2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-4-chlorophenyl]ethanamine?
2-[2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-4-chlorophenyl]ethanamine has a molecular weight of 293.84 g/mol, XLogP of 2.52, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-4-chlorophenyl]ethanamine is sourced from PubChem (CID 114861027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).