3-[(2-chlorophenyl)methoxy]-4-pyrrolidin-1-ylaniline

C17H19ClN2O — CID 132591450

IUPAC3-[(2-chlorophenyl)methoxy]-4-pyrrolidin-1-ylaniline
SMILESNc1ccc(N2CCCC2)c(OCc2ccccc2Cl)c1
InChIInChI=1S/C17H19ClN2O/c18-15-6-2-1-5-13(15)12-21-17-11-14(19)7-8-16(17)20-9-3-4-10-20/h1-2,5-8,11H,3-4,9-10,12,19H2
InChIKeyHUVODGWAZLLLSA-UHFFFAOYSA-N
MW302.81 g/mol
LogP4.10
Rot. Bonds4

About 3-[(2-chlorophenyl)methoxy]-4-pyrrolidin-1-ylaniline

3-[(2-chlorophenyl)methoxy]-4-pyrrolidin-1-ylaniline (PubChem CID 132591450) has the molecular formula C17H19ClN2O and a molecular weight of 302.81 g/mol. Its IUPAC name is 3-[(2-chlorophenyl)methoxy]-4-pyrrolidin-1-ylaniline.

Molecular Properties

Compound Name3-[(2-chlorophenyl)methoxy]-4-pyrrolidin-1-ylaniline
PubChem CID132591450
Molecular FormulaC17H19ClN2O
Molecular Weight302.81 g/mol
Exact Mass302.12
IUPAC Name3-[(2-chlorophenyl)methoxy]-4-pyrrolidin-1-ylaniline
SMILESNc1ccc(N2CCCC2)c(OCc2ccccc2Cl)c1
InChIInChI=1S/C17H19ClN2O/c18-15-6-2-1-5-13(15)12-21-17-11-14(19)7-8-16(17)20-9-3-4-10-20/h1-2,5-8,11H,3-4,9-10,12,19H2
InChIKeyHUVODGWAZLLLSA-UHFFFAOYSA-N
XLogP4.10
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.81
LogP ≤ 54.10
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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Related Compounds

3-[(2-chloro-4-fluorophenyl)methoxy]-4-pyrrolidin-1-ylaniline
CID 132591447
3-[(2-chlorophenyl)methoxy]-4-propylaniline
CID 154112954
3-[(2-chloro-6-fluorophenyl)methoxy]-4-morpholin-4-ylaniline
CID 132591464
3-butoxy-4-pyrrolidin-1-ylaniline
CID 165357451
3-[(2-chlorophenyl)methoxy]aniline
CID 23010255
2-[(2-chlorophenyl)methoxy]aniline;hydrochloride
CID 134094943
2-[[2-[(2,5-diaminophenoxy)methyl]phenyl]methoxy]benzene-1,4-diamine
CID 10132592
4-chloro-3-[(2-ethylphenoxy)methyl]aniline
CID 43364206
(5-amino-2-pyrrolidin-1-ylphenyl) acetate
CID 165348807
2-[(2-chlorophenyl)methoxy]-5-methylaniline
CID 39350494
3-[(2,3-dichlorophenyl)methoxy]-4-methoxyaniline
CID 107305414
3-phenyl-4-pyrrolidin-1-ylaniline
CID 18371751

Frequently Asked Questions

What is the IUPAC name of 3-[(2-chlorophenyl)methoxy]-4-pyrrolidin-1-ylaniline?
The IUPAC name of 3-[(2-chlorophenyl)methoxy]-4-pyrrolidin-1-ylaniline (CID 132591450) is 3-[(2-chlorophenyl)methoxy]-4-pyrrolidin-1-ylaniline.
What is the SMILES notation for 3-[(2-chlorophenyl)methoxy]-4-pyrrolidin-1-ylaniline?
The canonical SMILES for 3-[(2-chlorophenyl)methoxy]-4-pyrrolidin-1-ylaniline is Nc1ccc(N2CCCC2)c(OCc2ccccc2Cl)c1.
What is the InChIKey of 3-[(2-chlorophenyl)methoxy]-4-pyrrolidin-1-ylaniline?
The InChIKey is HUVODGWAZLLLSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClN2O/c18-15-6-2-1-5-13(15)12-21-17-11-14(19)7-8-16(17)20-9-3-4-10-20/h1-2,5-8,11H,3-4,9-10,12,19H2.
What are the key properties of 3-[(2-chlorophenyl)methoxy]-4-pyrrolidin-1-ylaniline?
3-[(2-chlorophenyl)methoxy]-4-pyrrolidin-1-ylaniline has a molecular weight of 302.81 g/mol, XLogP of 4.10, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chlorophenyl)methoxy]-4-pyrrolidin-1-ylaniline is sourced from PubChem (CID 132591450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).