4-[(3R)-1-benzyl-3-methylpyrrolidin-3-yl]aniline

C18H22N2 — CID 124566342

IUPAC4-[(3R)-1-benzyl-3-methylpyrrolidin-3-yl]aniline
SMILESC[C@]1(c2ccc(N)cc2)CCN(Cc2ccccc2)C1
InChIInChI=1S/C18H22N2/c1-18(16-7-9-17(19)10-8-16)11-12-20(14-18)13-15-5-3-2-4-6-15/h2-10H,11-14,19H2,1H3/t18-/m0/s1
InChIKeyOHGKCVFHWDGLGG-SFHVURJKSA-N
MW266.39 g/mol
LogP3.43
Rot. Bonds3

About 4-[(3R)-1-benzyl-3-methylpyrrolidin-3-yl]aniline

4-[(3R)-1-benzyl-3-methylpyrrolidin-3-yl]aniline (PubChem CID 124566342) has the molecular formula C18H22N2 and a molecular weight of 266.39 g/mol. Its IUPAC name is 4-[(3R)-1-benzyl-3-methylpyrrolidin-3-yl]aniline.

Molecular Properties

Compound Name4-[(3R)-1-benzyl-3-methylpyrrolidin-3-yl]aniline
PubChem CID124566342
Molecular FormulaC18H22N2
Molecular Weight266.39 g/mol
Exact Mass266.18
IUPAC Name4-[(3R)-1-benzyl-3-methylpyrrolidin-3-yl]aniline
SMILESC[C@]1(c2ccc(N)cc2)CCN(Cc2ccccc2)C1
InChIInChI=1S/C18H22N2/c1-18(16-7-9-17(19)10-8-16)11-12-20(14-18)13-15-5-3-2-4-6-15/h2-10H,11-14,19H2,1H3/t18-/m0/s1
InChIKeyOHGKCVFHWDGLGG-SFHVURJKSA-N
XLogP3.43
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.39
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-benzyl-4-methylpiperidin-4-ol
CID 10845913
[(3S)-3-amino-1-benzylpyrrolidin-3-yl]methanol
CID 93087782
(3S)-1-benzyl-3-methylpiperidine-3-thiol
CID 97176105
1-benzyl-4-methoxy-4-phenylpiperidine
CID 170986894
1-benzyl-3-fluoro-3-methylpiperidine
CID 136545779
1-benzyl-3-methylpiperidin-3-ol
CID 15283107
(3S)-1-benzyl-3-bromo-3-methylpiperidine
CID 97176093
2-benzyl-7-methyl-2,7-diazaspiro[4.4]nonane
CID 2868838
1-benzyl-3-(4-chlorophenyl)-3-propan-2-ylpyrrolidine
CID 171593524
2-benzyl-8a-methyl-3,4,7,8-tetrahydro-1H-isoquinolin-6-one
CID 23366884
1-benzyl-3-methyl-3-propylpyrrolidine;molecular hydrogen
CID 143853919
1-ethyl-4-methyl-4-phenylpiperidine
CID 70451148

Frequently Asked Questions

What is the IUPAC name of 4-[(3R)-1-benzyl-3-methylpyrrolidin-3-yl]aniline?
The IUPAC name of 4-[(3R)-1-benzyl-3-methylpyrrolidin-3-yl]aniline (CID 124566342) is 4-[(3R)-1-benzyl-3-methylpyrrolidin-3-yl]aniline.
What is the SMILES notation for 4-[(3R)-1-benzyl-3-methylpyrrolidin-3-yl]aniline?
The canonical SMILES for 4-[(3R)-1-benzyl-3-methylpyrrolidin-3-yl]aniline is C[C@]1(c2ccc(N)cc2)CCN(Cc2ccccc2)C1.
What is the InChIKey of 4-[(3R)-1-benzyl-3-methylpyrrolidin-3-yl]aniline?
The InChIKey is OHGKCVFHWDGLGG-SFHVURJKSA-N. The full InChI is InChI=1S/C18H22N2/c1-18(16-7-9-17(19)10-8-16)11-12-20(14-18)13-15-5-3-2-4-6-15/h2-10H,11-14,19H2,1H3/t18-/m0/s1.
What are the key properties of 4-[(3R)-1-benzyl-3-methylpyrrolidin-3-yl]aniline?
4-[(3R)-1-benzyl-3-methylpyrrolidin-3-yl]aniline has a molecular weight of 266.39 g/mol, XLogP of 3.43, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3R)-1-benzyl-3-methylpyrrolidin-3-yl]aniline is sourced from PubChem (CID 124566342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).