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

C16H24ClN3 — CID 68581950

IUPACN-[3-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)propyl]-3-chloro-4-methylaniline
SMILESCc1ccc(NCCCN2CC3CNCC3C2)cc1Cl
InChIInChI=1S/C16H24ClN3/c1-12-3-4-15(7-16(12)17)19-5-2-6-20-10-13-8-18-9-14(13)11-20/h3-4,7,13-14,18-19H,2,5-6,8-11H2,1H3
InChIKeyMEUWFQSKPHKONA-UHFFFAOYSA-N
MW293.84 g/mol
LogP2.60
Rot. Bonds5

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

N-[3-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)propyl]-3-chloro-4-methylaniline (PubChem CID 68581950) has the molecular formula C16H24ClN3 and a molecular weight of 293.84 g/mol. Its IUPAC name is N-[3-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)propyl]-3-chloro-4-methylaniline.

Molecular Properties

Compound NameN-[3-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)propyl]-3-chloro-4-methylaniline
PubChem CID68581950
Molecular FormulaC16H24ClN3
Molecular Weight293.84 g/mol
Exact Mass293.17
IUPAC NameN-[3-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)propyl]-3-chloro-4-methylaniline
SMILESCc1ccc(NCCCN2CC3CNCC3C2)cc1Cl
InChIInChI=1S/C16H24ClN3/c1-12-3-4-15(7-16(12)17)19-5-2-6-20-10-13-8-18-9-14(13)11-20/h3-4,7,13-14,18-19H,2,5-6,8-11H2,1H3
InChIKeyMEUWFQSKPHKONA-UHFFFAOYSA-N
XLogP2.60
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.84
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-[3-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)propyl]-3-chloro-4-methylaniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[3-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)propyl]-3-chloro-4-methylaniline?
The IUPAC name of N-[3-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)propyl]-3-chloro-4-methylaniline (CID 68581950) is N-[3-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)propyl]-3-chloro-4-methylaniline.
What is the SMILES notation for N-[3-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)propyl]-3-chloro-4-methylaniline?
The canonical SMILES for N-[3-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)propyl]-3-chloro-4-methylaniline is Cc1ccc(NCCCN2CC3CNCC3C2)cc1Cl.
What is the InChIKey of N-[3-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)propyl]-3-chloro-4-methylaniline?
The InChIKey is MEUWFQSKPHKONA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24ClN3/c1-12-3-4-15(7-16(12)17)19-5-2-6-20-10-13-8-18-9-14(13)11-20/h3-4,7,13-14,18-19H,2,5-6,8-11H2,1H3.
What are the key properties of N-[3-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)propyl]-3-chloro-4-methylaniline?
N-[3-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)propyl]-3-chloro-4-methylaniline has a molecular weight of 293.84 g/mol, XLogP of 2.60, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)propyl]-3-chloro-4-methylaniline is sourced from PubChem (CID 68581950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).