3-(4-chlorophenyl)-2-[[4-[(3-propan-2-ylphenyl)methyl]pyrrolidin-3-yl]methyl]aniline

C27H31ClN2 — CID 69407886

IUPAC3-(4-chlorophenyl)-2-[[4-[(3-propan-2-ylphenyl)methyl]pyrrolidin-3-yl]methyl]aniline
SMILESCC(C)c1cccc(CC2CNCC2Cc2c(N)cccc2-c2ccc(Cl)cc2)c1
InChIInChI=1S/C27H31ClN2/c1-18(2)21-6-3-5-19(13-21)14-22-16-30-17-23(22)15-26-25(7-4-8-27(26)29)20-9-11-24(28)12-10-20/h3-13,18,22-23,30H,14-17,29H2,1-2H3
InChIKeyFZJATGSTCQTCCX-UHFFFAOYSA-N
MW419.01 g/mol
LogP6.33
Rot. Bonds6

About 3-(4-chlorophenyl)-2-[[4-[(3-propan-2-ylphenyl)methyl]pyrrolidin-3-yl]methyl]aniline

3-(4-chlorophenyl)-2-[[4-[(3-propan-2-ylphenyl)methyl]pyrrolidin-3-yl]methyl]aniline (PubChem CID 69407886) has the molecular formula C27H31ClN2 and a molecular weight of 419.01 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-2-[[4-[(3-propan-2-ylphenyl)methyl]pyrrolidin-3-yl]methyl]aniline.

Molecular Properties

Compound Name3-(4-chlorophenyl)-2-[[4-[(3-propan-2-ylphenyl)methyl]pyrrolidin-3-yl]methyl]aniline
PubChem CID69407886
Molecular FormulaC27H31ClN2
Molecular Weight419.01 g/mol
Exact Mass418.22
IUPAC Name3-(4-chlorophenyl)-2-[[4-[(3-propan-2-ylphenyl)methyl]pyrrolidin-3-yl]methyl]aniline
SMILESCC(C)c1cccc(CC2CNCC2Cc2c(N)cccc2-c2ccc(Cl)cc2)c1
InChIInChI=1S/C27H31ClN2/c1-18(2)21-6-3-5-19(13-21)14-22-16-30-17-23(22)15-26-25(7-4-8-27(26)29)20-9-11-24(28)12-10-20/h3-13,18,22-23,30H,14-17,29H2,1-2H3
InChIKeyFZJATGSTCQTCCX-UHFFFAOYSA-N
XLogP6.33
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.01
LogP ≤ 56.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-butyl-3-(4-chlorophenyl)aniline
CID 123586826
3-[(3-propan-2-ylphenyl)methyl]piperidine
CID 84785652
(3R,4S)-3-[(3-chlorophenyl)methyl]-4-cyclopropylpyrrolidine
CID 124677110
(3R,4R)-3-[(4-chloroanilino)methyl]-4-[(3-propan-2-ylphenyl)methyl]pyrrolidine-1-carboxylic acid
CID 141147797
1-(4-fluorophenyl)-5-propan-2-ylazulene
CID 19815703
(3-propan-2-ylphenyl)methanamine
CID 21085835
1-chloro-3-propan-2-ylbenzene;1-chloro-4-propylbenzene
CID 177178951
4-[(3-propan-2-ylphenyl)methyl]aniline
CID 123873947
(4-chlorophenyl)-(3-propan-2-ylphenyl)methanamine
CID 138032113
(3R)-1-benzyl-4-[(3-propan-2-ylphenyl)methyl]pyrrolidine-3-carbonitrile
CID 70849294
4-[[2-(3-chlorophenyl)propylamino]methyl]pyrrolidin-3-ol
CID 120962585
3-[(3-chlorophenyl)methyl]-4-methoxypiperidine
CID 84736905

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-2-[[4-[(3-propan-2-ylphenyl)methyl]pyrrolidin-3-yl]methyl]aniline?
The IUPAC name of 3-(4-chlorophenyl)-2-[[4-[(3-propan-2-ylphenyl)methyl]pyrrolidin-3-yl]methyl]aniline (CID 69407886) is 3-(4-chlorophenyl)-2-[[4-[(3-propan-2-ylphenyl)methyl]pyrrolidin-3-yl]methyl]aniline.
What is the SMILES notation for 3-(4-chlorophenyl)-2-[[4-[(3-propan-2-ylphenyl)methyl]pyrrolidin-3-yl]methyl]aniline?
The canonical SMILES for 3-(4-chlorophenyl)-2-[[4-[(3-propan-2-ylphenyl)methyl]pyrrolidin-3-yl]methyl]aniline is CC(C)c1cccc(CC2CNCC2Cc2c(N)cccc2-c2ccc(Cl)cc2)c1.
What is the InChIKey of 3-(4-chlorophenyl)-2-[[4-[(3-propan-2-ylphenyl)methyl]pyrrolidin-3-yl]methyl]aniline?
The InChIKey is FZJATGSTCQTCCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31ClN2/c1-18(2)21-6-3-5-19(13-21)14-22-16-30-17-23(22)15-26-25(7-4-8-27(26)29)20-9-11-24(28)12-10-20/h3-13,18,22-23,30H,14-17,29H2,1-2H3.
What are the key properties of 3-(4-chlorophenyl)-2-[[4-[(3-propan-2-ylphenyl)methyl]pyrrolidin-3-yl]methyl]aniline?
3-(4-chlorophenyl)-2-[[4-[(3-propan-2-ylphenyl)methyl]pyrrolidin-3-yl]methyl]aniline has a molecular weight of 419.01 g/mol, XLogP of 6.33, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-2-[[4-[(3-propan-2-ylphenyl)methyl]pyrrolidin-3-yl]methyl]aniline is sourced from PubChem (CID 69407886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).