4-[3-[(2S)-2-methylpyrrolidin-1-yl]propoxy]aniline

C14H22N2O — CID 57457557

IUPAC4-[3-[(2S)-2-methylpyrrolidin-1-yl]propoxy]aniline
SMILESC[C@H]1CCCN1CCCOc1ccc(N)cc1
InChIInChI=1S/C14H22N2O/c1-12-4-2-9-16(12)10-3-11-17-14-7-5-13(15)6-8-14/h5-8,12H,2-4,9-11,15H2,1H3/t12-/m0/s1
InChIKeyFBHYLOHAZWGJIM-LBPRGKRZSA-N
MW234.34 g/mol
LogP2.52
Rot. Bonds5

About 4-[3-[(2S)-2-methylpyrrolidin-1-yl]propoxy]aniline

4-[3-[(2S)-2-methylpyrrolidin-1-yl]propoxy]aniline (PubChem CID 57457557) has the molecular formula C14H22N2O and a molecular weight of 234.34 g/mol. Its IUPAC name is 4-[3-[(2S)-2-methylpyrrolidin-1-yl]propoxy]aniline.

Molecular Properties

Compound Name4-[3-[(2S)-2-methylpyrrolidin-1-yl]propoxy]aniline
PubChem CID57457557
Molecular FormulaC14H22N2O
Molecular Weight234.34 g/mol
Exact Mass234.17
IUPAC Name4-[3-[(2S)-2-methylpyrrolidin-1-yl]propoxy]aniline
SMILESC[C@H]1CCCN1CCCOc1ccc(N)cc1
InChIInChI=1S/C14H22N2O/c1-12-4-2-9-16(12)10-3-11-17-14-7-5-13(15)6-8-14/h5-8,12H,2-4,9-11,15H2,1H3/t12-/m0/s1
InChIKeyFBHYLOHAZWGJIM-LBPRGKRZSA-N
XLogP2.52
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.34
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-1-[3-(4-methylphenoxy)propyl]piperidine
CID 11948033
[4-[3-(2-methylpiperidin-1-yl)propoxy]phenyl]methanamine
CID 43253349
(2R)-1-[3-[4-(4-fluorophenoxy)phenoxy]propyl]-2-methylpyrrolidine
CID 141409684
4-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenoxy]piperidine
CID 123180187
4-[3-(2-methylpyrrolidin-1-yl)propyl]aniline
CID 115341800
1-[4-[3-[(2S)-2-methylpyrrolidin-1-yl]propoxy]phenyl]piperidin-2-one
CID 124565502
4-[2-(2,3-dimethylpiperidin-1-yl)ethoxy]aniline
CID 55040511
ethyl 4-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenoxy]piperidine-1-carboxylate
CID 86298856
2-methyl-1-[3-(3-propan-2-ylphenoxy)propyl]pyrrolidine
CID 91223187
2-[4-[2-(2-methylpiperidin-1-yl)ethoxy]phenyl]ethanamine
CID 43253338
ethyl 4-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-4-oxobutanoate
CID 59651969
(2R)-1-[2-(4-methoxyphenoxy)ethyl]-2-methylpiperidine
CID 166625466

Frequently Asked Questions

What is the IUPAC name of 4-[3-[(2S)-2-methylpyrrolidin-1-yl]propoxy]aniline?
The IUPAC name of 4-[3-[(2S)-2-methylpyrrolidin-1-yl]propoxy]aniline (CID 57457557) is 4-[3-[(2S)-2-methylpyrrolidin-1-yl]propoxy]aniline.
What is the SMILES notation for 4-[3-[(2S)-2-methylpyrrolidin-1-yl]propoxy]aniline?
The canonical SMILES for 4-[3-[(2S)-2-methylpyrrolidin-1-yl]propoxy]aniline is C[C@H]1CCCN1CCCOc1ccc(N)cc1.
What is the InChIKey of 4-[3-[(2S)-2-methylpyrrolidin-1-yl]propoxy]aniline?
The InChIKey is FBHYLOHAZWGJIM-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H22N2O/c1-12-4-2-9-16(12)10-3-11-17-14-7-5-13(15)6-8-14/h5-8,12H,2-4,9-11,15H2,1H3/t12-/m0/s1.
What are the key properties of 4-[3-[(2S)-2-methylpyrrolidin-1-yl]propoxy]aniline?
4-[3-[(2S)-2-methylpyrrolidin-1-yl]propoxy]aniline has a molecular weight of 234.34 g/mol, XLogP of 2.52, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(2S)-2-methylpyrrolidin-1-yl]propoxy]aniline is sourced from PubChem (CID 57457557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).