N-[3-(5-benzyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl)propyl]-3-chloro-4-methylaniline

C23H30ClN3 — CID 69148663

IUPACN-[3-(5-benzyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl)propyl]-3-chloro-4-methylaniline
SMILESCc1ccc(NCCCN2CC3CN(Cc4ccccc4)CC3C2)cc1Cl
InChIInChI=1S/C23H30ClN3/c1-18-8-9-22(12-23(18)24)25-10-5-11-26-14-20-16-27(17-21(20)15-26)13-19-6-3-2-4-7-19/h2-4,6-9,12,20-21,25H,5,10-11,13-17H2,1H3
InChIKeyMZXOIAWRLGAOOV-UHFFFAOYSA-N
MW383.97 g/mol
LogP4.51
Rot. Bonds7

About N-[3-(5-benzyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl)propyl]-3-chloro-4-methylaniline

N-[3-(5-benzyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl)propyl]-3-chloro-4-methylaniline (PubChem CID 69148663) has the molecular formula C23H30ClN3 and a molecular weight of 383.97 g/mol. Its IUPAC name is N-[3-(5-benzyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl)propyl]-3-chloro-4-methylaniline.

Molecular Properties

Compound NameN-[3-(5-benzyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl)propyl]-3-chloro-4-methylaniline
PubChem CID69148663
Molecular FormulaC23H30ClN3
Molecular Weight383.97 g/mol
Exact Mass383.21
IUPAC NameN-[3-(5-benzyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl)propyl]-3-chloro-4-methylaniline
SMILESCc1ccc(NCCCN2CC3CN(Cc4ccccc4)CC3C2)cc1Cl
InChIInChI=1S/C23H30ClN3/c1-18-8-9-22(12-23(18)24)25-10-5-11-26-14-20-16-27(17-21(20)15-26)13-19-6-3-2-4-7-19/h2-4,6-9,12,20-21,25H,5,10-11,13-17H2,1H3
InChIKeyMZXOIAWRLGAOOV-UHFFFAOYSA-N
XLogP4.51
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.97
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-(5-benzyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl)propyl]-3-chloro-4-methylaniline?
The IUPAC name of N-[3-(5-benzyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl)propyl]-3-chloro-4-methylaniline (CID 69148663) is N-[3-(5-benzyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl)propyl]-3-chloro-4-methylaniline.
What is the SMILES notation for N-[3-(5-benzyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl)propyl]-3-chloro-4-methylaniline?
The canonical SMILES for N-[3-(5-benzyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl)propyl]-3-chloro-4-methylaniline is Cc1ccc(NCCCN2CC3CN(Cc4ccccc4)CC3C2)cc1Cl.
What is the InChIKey of N-[3-(5-benzyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl)propyl]-3-chloro-4-methylaniline?
The InChIKey is MZXOIAWRLGAOOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30ClN3/c1-18-8-9-22(12-23(18)24)25-10-5-11-26-14-20-16-27(17-21(20)15-26)13-19-6-3-2-4-7-19/h2-4,6-9,12,20-21,25H,5,10-11,13-17H2,1H3.
What are the key properties of N-[3-(5-benzyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl)propyl]-3-chloro-4-methylaniline?
N-[3-(5-benzyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl)propyl]-3-chloro-4-methylaniline has a molecular weight of 383.97 g/mol, XLogP of 4.51, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(5-benzyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl)propyl]-3-chloro-4-methylaniline is sourced from PubChem (CID 69148663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).