4-[2-[(5R)-2,2-dideuterio-5-(deuteriomethyl)pyrrolidin-1-yl]ethyl]aniline

C13H20N2 — CID 87901391

IUPAC4-[2-[(5R)-2,2-dideuterio-5-(deuteriomethyl)pyrrolidin-1-yl]ethyl]aniline
SMILES[2H]C[C@@H]1CCC([2H])([2H])N1CCc1ccc(N)cc1
InChIInChI=1S/C13H20N2/c1-11-3-2-9-15(11)10-8-12-4-6-13(14)7-5-12/h4-7,11H,2-3,8-10,14H2,1H3/t11-/m1/s1/i1D,9D2
InChIKeyIHMOPGZWSJSUFU-NUSGMDNFSA-N
MW207.34 g/mol
LogP2.30
Rot. Bonds4

About 4-[2-[(5R)-2,2-dideuterio-5-(deuteriomethyl)pyrrolidin-1-yl]ethyl]aniline

4-[2-[(5R)-2,2-dideuterio-5-(deuteriomethyl)pyrrolidin-1-yl]ethyl]aniline (PubChem CID 87901391) has the molecular formula C13H20N2 and a molecular weight of 207.34 g/mol. Its IUPAC name is 4-[2-[(5R)-2,2-dideuterio-5-(deuteriomethyl)pyrrolidin-1-yl]ethyl]aniline.

Molecular Properties

Compound Name4-[2-[(5R)-2,2-dideuterio-5-(deuteriomethyl)pyrrolidin-1-yl]ethyl]aniline
PubChem CID87901391
Molecular FormulaC13H20N2
Molecular Weight207.34 g/mol
Exact Mass207.18
IUPAC Name4-[2-[(5R)-2,2-dideuterio-5-(deuteriomethyl)pyrrolidin-1-yl]ethyl]aniline
SMILES[2H]C[C@@H]1CCC([2H])([2H])N1CCc1ccc(N)cc1
InChIInChI=1S/C13H20N2/c1-11-3-2-9-15(11)10-8-12-4-6-13(14)7-5-12/h4-7,11H,2-3,8-10,14H2,1H3/t11-/m1/s1/i1D,9D2
InChIKeyIHMOPGZWSJSUFU-NUSGMDNFSA-N
XLogP2.30
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.34
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 4-[2-[(5R)-2,2-dideuterio-5-(deuteriomethyl)pyrrolidin-1-yl]ethyl]aniline with MolForge

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

Launch Full Analysis

Related Compounds

4-[2-(2-ethylpyrrolidin-1-yl)ethyl]aniline
CID 60974787
4-[2-(2-ethylazepan-1-yl)ethyl]aniline
CID 104688951
4-[3-(2-methylpyrrolidin-1-yl)propyl]aniline
CID 115341800
4-[2-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)ethyl]aniline
CID 79941257
[1-[2-(4-aminophenyl)ethyl]azepan-2-yl]methanol
CID 116634212
4-[[(2R,6S)-2,6-dimethylpiperidin-1-yl]methyl]aniline
CID 1084714
2-[1-[2-(4-aminophenyl)ethyl]piperidin-2-yl]ethanol
CID 43519577
4-[(2-ethylpyrrolidin-1-yl)methyl]aniline
CID 59299936
4-[2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)ethyl]aniline
CID 113335546
4-[2-(4-aminophenyl)ethyl]-3-methylpiperazin-2-one
CID 63596462
4-[2-(4-cyclopropylpiperazin-1-yl)ethyl]aniline
CID 61440083
1-[2-(4-aminophenyl)ethyl]azepane-2,7-dione
CID 43519640

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(5R)-2,2-dideuterio-5-(deuteriomethyl)pyrrolidin-1-yl]ethyl]aniline?
The IUPAC name of 4-[2-[(5R)-2,2-dideuterio-5-(deuteriomethyl)pyrrolidin-1-yl]ethyl]aniline (CID 87901391) is 4-[2-[(5R)-2,2-dideuterio-5-(deuteriomethyl)pyrrolidin-1-yl]ethyl]aniline.
What is the SMILES notation for 4-[2-[(5R)-2,2-dideuterio-5-(deuteriomethyl)pyrrolidin-1-yl]ethyl]aniline?
The canonical SMILES for 4-[2-[(5R)-2,2-dideuterio-5-(deuteriomethyl)pyrrolidin-1-yl]ethyl]aniline is [2H]C[C@@H]1CCC([2H])([2H])N1CCc1ccc(N)cc1.
What is the InChIKey of 4-[2-[(5R)-2,2-dideuterio-5-(deuteriomethyl)pyrrolidin-1-yl]ethyl]aniline?
The InChIKey is IHMOPGZWSJSUFU-NUSGMDNFSA-N. The full InChI is InChI=1S/C13H20N2/c1-11-3-2-9-15(11)10-8-12-4-6-13(14)7-5-12/h4-7,11H,2-3,8-10,14H2,1H3/t11-/m1/s1/i1D,9D2.
What are the key properties of 4-[2-[(5R)-2,2-dideuterio-5-(deuteriomethyl)pyrrolidin-1-yl]ethyl]aniline?
4-[2-[(5R)-2,2-dideuterio-5-(deuteriomethyl)pyrrolidin-1-yl]ethyl]aniline has a molecular weight of 207.34 g/mol, XLogP of 2.30, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(5R)-2,2-dideuterio-5-(deuteriomethyl)pyrrolidin-1-yl]ethyl]aniline is sourced from PubChem (CID 87901391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).