N-[(3,5-dichlorophenyl)methyl]-4-pyrrolidin-1-ylaniline

C17H18Cl2N2 — CID 60790170

IUPACN-[(3,5-dichlorophenyl)methyl]-4-pyrrolidin-1-ylaniline
SMILESClc1cc(Cl)cc(CNc2ccc(N3CCCC3)cc2)c1
InChIInChI=1S/C17H18Cl2N2/c18-14-9-13(10-15(19)11-14)12-20-16-3-5-17(6-4-16)21-7-1-2-8-21/h3-6,9-11,20H,1-2,7-8,12H2
InChIKeyHQSDOHIMPAONNX-UHFFFAOYSA-N
MW321.25 g/mol
LogP5.21
Rot. Bonds4

About N-[(3,5-dichlorophenyl)methyl]-4-pyrrolidin-1-ylaniline

N-[(3,5-dichlorophenyl)methyl]-4-pyrrolidin-1-ylaniline (PubChem CID 60790170) has the molecular formula C17H18Cl2N2 and a molecular weight of 321.25 g/mol. Its IUPAC name is N-[(3,5-dichlorophenyl)methyl]-4-pyrrolidin-1-ylaniline.

Molecular Properties

Compound NameN-[(3,5-dichlorophenyl)methyl]-4-pyrrolidin-1-ylaniline
PubChem CID60790170
Molecular FormulaC17H18Cl2N2
Molecular Weight321.25 g/mol
Exact Mass320.08
IUPAC NameN-[(3,5-dichlorophenyl)methyl]-4-pyrrolidin-1-ylaniline
SMILESClc1cc(Cl)cc(CNc2ccc(N3CCCC3)cc2)c1
InChIInChI=1S/C17H18Cl2N2/c18-14-9-13(10-15(19)11-14)12-20-16-3-5-17(6-4-16)21-7-1-2-8-21/h3-6,9-11,20H,1-2,7-8,12H2
InChIKeyHQSDOHIMPAONNX-UHFFFAOYSA-N
XLogP5.21
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500321.25
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-benzyl-4-pyrrolidin-1-ylaniline
CID 918774
N-[(5-chloro-2-fluorophenyl)methyl]-4-pyrrolidin-1-ylaniline
CID 115761922
4-[(4-pyrrolidin-1-ylanilino)methyl]benzene-1,2-diol
CID 43732176
2-chloro-4-[(4-pyrrolidin-1-ylphenyl)methylamino]phenol
CID 107678054
4-[(4-piperidin-1-ylanilino)methyl]aniline
CID 83949136
N-[(3-chlorophenyl)methyl]-4-piperazin-1-ylaniline
CID 162658647
N-[(3-methylphenyl)methyl]-4-piperidin-1-ylaniline
CID 39380681
4-piperidin-1-yl-N-(thiophen-3-ylmethyl)aniline
CID 43715642
2-chloro-4-[(4-pyrrolidin-1-ylphenyl)methylamino]benzonitrile
CID 55770128
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-pyrrolidin-1-ylaniline
CID 39447919
5-chloro-2-fluoro-N-[(4-pyrrolidin-1-ylphenyl)methyl]aniline
CID 43775985
N-[(4-chlorophenyl)methyl]-3-pyrrolidin-1-ylaniline
CID 60943058

Frequently Asked Questions

What is the IUPAC name of N-[(3,5-dichlorophenyl)methyl]-4-pyrrolidin-1-ylaniline?
The IUPAC name of N-[(3,5-dichlorophenyl)methyl]-4-pyrrolidin-1-ylaniline (CID 60790170) is N-[(3,5-dichlorophenyl)methyl]-4-pyrrolidin-1-ylaniline.
What is the SMILES notation for N-[(3,5-dichlorophenyl)methyl]-4-pyrrolidin-1-ylaniline?
The canonical SMILES for N-[(3,5-dichlorophenyl)methyl]-4-pyrrolidin-1-ylaniline is Clc1cc(Cl)cc(CNc2ccc(N3CCCC3)cc2)c1.
What is the InChIKey of N-[(3,5-dichlorophenyl)methyl]-4-pyrrolidin-1-ylaniline?
The InChIKey is HQSDOHIMPAONNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18Cl2N2/c18-14-9-13(10-15(19)11-14)12-20-16-3-5-17(6-4-16)21-7-1-2-8-21/h3-6,9-11,20H,1-2,7-8,12H2.
What are the key properties of N-[(3,5-dichlorophenyl)methyl]-4-pyrrolidin-1-ylaniline?
N-[(3,5-dichlorophenyl)methyl]-4-pyrrolidin-1-ylaniline has a molecular weight of 321.25 g/mol, XLogP of 5.21, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,5-dichlorophenyl)methyl]-4-pyrrolidin-1-ylaniline is sourced from PubChem (CID 60790170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).