2-[amino-(1-methyl-2,5-dihydropyrrol-3-yl)methyl]-6-chloroaniline

C12H16ClN3 — CID 168941492

IUPAC2-[amino-(1-methyl-2,5-dihydropyrrol-3-yl)methyl]-6-chloroaniline
SMILESCN1CC=C(C(N)c2cccc(Cl)c2N)C1
InChIInChI=1S/C12H16ClN3/c1-16-6-5-8(7-16)11(14)9-3-2-4-10(13)12(9)15/h2-5,11H,6-7,14-15H2,1H3
InChIKeyWLBPPKQNVYYBLP-UHFFFAOYSA-N
MW237.73 g/mol
LogP1.79
Rot. Bonds2

About 2-[amino-(1-methyl-2,5-dihydropyrrol-3-yl)methyl]-6-chloroaniline

2-[amino-(1-methyl-2,5-dihydropyrrol-3-yl)methyl]-6-chloroaniline (PubChem CID 168941492) has the molecular formula C12H16ClN3 and a molecular weight of 237.73 g/mol. Its IUPAC name is 2-[amino-(1-methyl-2,5-dihydropyrrol-3-yl)methyl]-6-chloroaniline.

Molecular Properties

Compound Name2-[amino-(1-methyl-2,5-dihydropyrrol-3-yl)methyl]-6-chloroaniline
PubChem CID168941492
Molecular FormulaC12H16ClN3
Molecular Weight237.73 g/mol
Exact Mass237.10
IUPAC Name2-[amino-(1-methyl-2,5-dihydropyrrol-3-yl)methyl]-6-chloroaniline
SMILESCN1CC=C(C(N)c2cccc(Cl)c2N)C1
InChIInChI=1S/C12H16ClN3/c1-16-6-5-8(7-16)11(14)9-3-2-4-10(13)12(9)15/h2-5,11H,6-7,14-15H2,1H3
InChIKeyWLBPPKQNVYYBLP-UHFFFAOYSA-N
XLogP1.79
TPSA55.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.73
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-Chloro-6-methylaniline
CID 6897
2-[(E)-1-(3-chlorophenyl)-4-(dimethylamino)but-1-enyl]aniline
CID 44382672
4-Chloro-2-((dimethylamino)methyl)aniline
CID 57625593
3-(3-chloro-10a,11-dihydro-10H-benzo[b][1]benzazepin-5-yl)-N,N-dimethylpropan-1-amine
CID 118608285
1-[1-[(2-amino-3-chlorophenyl)methylamino]-2-methylpropan-2-yl]-N,N-dimethylpiperidin-4-amine
CID 136558605
2-Chloro-6-[[cyclohexyl(methyl)amino]methyl]-4-fluoroaniline
CID 20319222
N-methyl-N-[2-(4-amino-3-chloro-5-fluoro-phenyl)-ethyl]-amine
CID 20433831
4-chloro-2-[3-[[(2E,4E)-5-fluorohepta-2,4,6-trien-2-yl]amino]cyclohexen-1-yl]aniline
CID 142977064
2-chloro-4-fluoro-6-(1-methyl-3,6-dihydro-2H-pyridine-5-carboximidoyl)aniline
CID 168941499
2-chloro-6-[1-(2,2-difluoroethyl)-3,6-dihydro-2H-pyridine-5-carboximidoyl]aniline
CID 168941684
2-chloro-6-[1-(3-fluoropropyl)-3,6-dihydro-2H-pyridine-5-carboximidoyl]aniline
CID 168941717
2-chloro-6-[1-(2,2-difluoropropyl)-3,6-dihydro-2H-pyridine-5-carboximidoyl]aniline
CID 169972373

Frequently Asked Questions

What is the IUPAC name of 2-[amino-(1-methyl-2,5-dihydropyrrol-3-yl)methyl]-6-chloroaniline?
The IUPAC name of 2-[amino-(1-methyl-2,5-dihydropyrrol-3-yl)methyl]-6-chloroaniline (CID 168941492) is 2-[amino-(1-methyl-2,5-dihydropyrrol-3-yl)methyl]-6-chloroaniline.
What is the SMILES notation for 2-[amino-(1-methyl-2,5-dihydropyrrol-3-yl)methyl]-6-chloroaniline?
The canonical SMILES for 2-[amino-(1-methyl-2,5-dihydropyrrol-3-yl)methyl]-6-chloroaniline is CN1CC=C(C(N)c2cccc(Cl)c2N)C1.
What is the InChIKey of 2-[amino-(1-methyl-2,5-dihydropyrrol-3-yl)methyl]-6-chloroaniline?
The InChIKey is WLBPPKQNVYYBLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClN3/c1-16-6-5-8(7-16)11(14)9-3-2-4-10(13)12(9)15/h2-5,11H,6-7,14-15H2,1H3.
What are the key properties of 2-[amino-(1-methyl-2,5-dihydropyrrol-3-yl)methyl]-6-chloroaniline?
2-[amino-(1-methyl-2,5-dihydropyrrol-3-yl)methyl]-6-chloroaniline has a molecular weight of 237.73 g/mol, XLogP of 1.79, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[amino-(1-methyl-2,5-dihydropyrrol-3-yl)methyl]-6-chloroaniline is sourced from PubChem (CID 168941492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).