2-methyl-4-[(3R)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]aniline

C16H25N3 — CID 59401888

IUPAC2-methyl-4-[(3R)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]aniline
SMILESCc1cc(N2CC[C@@H](N3CCC[C@@H]3C)C2)ccc1N
InChIInChI=1S/C16H25N3/c1-12-10-14(5-6-16(12)17)18-9-7-15(11-18)19-8-3-4-13(19)2/h5-6,10,13,15H,3-4,7-9,11,17H2,1-2H3/t13-,15+/m0/s1
InChIKeyRAICQPFLQTZKOQ-DZGCQCFKSA-N
MW259.40 g/mol
LogP2.64
Rot. Bonds2

About 2-methyl-4-[(3R)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]aniline

2-methyl-4-[(3R)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]aniline (PubChem CID 59401888) has the molecular formula C16H25N3 and a molecular weight of 259.40 g/mol. Its IUPAC name is 2-methyl-4-[(3R)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]aniline.

Molecular Properties

Compound Name2-methyl-4-[(3R)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]aniline
PubChem CID59401888
Molecular FormulaC16H25N3
Molecular Weight259.40 g/mol
Exact Mass259.20
IUPAC Name2-methyl-4-[(3R)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]aniline
SMILESCc1cc(N2CC[C@@H](N3CCC[C@@H]3C)C2)ccc1N
InChIInChI=1S/C16H25N3/c1-12-10-14(5-6-16(12)17)18-9-7-15(11-18)19-8-3-4-13(19)2/h5-6,10,13,15H,3-4,7-9,11,17H2,1-2H3/t13-,15+/m0/s1
InChIKeyRAICQPFLQTZKOQ-DZGCQCFKSA-N
XLogP2.64
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.40
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[(3R)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]aniline?
The IUPAC name of 2-methyl-4-[(3R)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]aniline (CID 59401888) is 2-methyl-4-[(3R)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]aniline.
What is the SMILES notation for 2-methyl-4-[(3R)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]aniline?
The canonical SMILES for 2-methyl-4-[(3R)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]aniline is Cc1cc(N2CC[C@@H](N3CCC[C@@H]3C)C2)ccc1N.
What is the InChIKey of 2-methyl-4-[(3R)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]aniline?
The InChIKey is RAICQPFLQTZKOQ-DZGCQCFKSA-N. The full InChI is InChI=1S/C16H25N3/c1-12-10-14(5-6-16(12)17)18-9-7-15(11-18)19-8-3-4-13(19)2/h5-6,10,13,15H,3-4,7-9,11,17H2,1-2H3/t13-,15+/m0/s1.
What are the key properties of 2-methyl-4-[(3R)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]aniline?
2-methyl-4-[(3R)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]aniline has a molecular weight of 259.40 g/mol, XLogP of 2.64, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[(3R)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]aniline is sourced from PubChem (CID 59401888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).