2,5-dichloro-N-[[4-(oxolan-2-ylmethoxy)phenyl]methyl]aniline

C18H19Cl2NO2 — CID 54798356

IUPAC2,5-dichloro-N-[[4-(oxolan-2-ylmethoxy)phenyl]methyl]aniline
SMILESClc1ccc(Cl)c(NCc2ccc(OCC3CCCO3)cc2)c1
InChIInChI=1S/C18H19Cl2NO2/c19-14-5-8-17(20)18(10-14)21-11-13-3-6-15(7-4-13)23-12-16-2-1-9-22-16/h3-8,10,16,21H,1-2,9,11-12H2
InChIKeyOHYPYGURBJUZAV-UHFFFAOYSA-N
MW352.26 g/mol
LogP5.16
Rot. Bonds6

About 2,5-dichloro-N-[[4-(oxolan-2-ylmethoxy)phenyl]methyl]aniline

2,5-dichloro-N-[[4-(oxolan-2-ylmethoxy)phenyl]methyl]aniline (PubChem CID 54798356) has the molecular formula C18H19Cl2NO2 and a molecular weight of 352.26 g/mol. Its IUPAC name is 2,5-dichloro-N-[[4-(oxolan-2-ylmethoxy)phenyl]methyl]aniline.

Molecular Properties

Compound Name2,5-dichloro-N-[[4-(oxolan-2-ylmethoxy)phenyl]methyl]aniline
PubChem CID54798356
Molecular FormulaC18H19Cl2NO2
Molecular Weight352.26 g/mol
Exact Mass351.08
IUPAC Name2,5-dichloro-N-[[4-(oxolan-2-ylmethoxy)phenyl]methyl]aniline
SMILESClc1ccc(Cl)c(NCc2ccc(OCC3CCCO3)cc2)c1
InChIInChI=1S/C18H19Cl2NO2/c19-14-5-8-17(20)18(10-14)21-11-13-3-6-15(7-4-13)23-12-16-2-1-9-22-16/h3-8,10,16,21H,1-2,9,11-12H2
InChIKeyOHYPYGURBJUZAV-UHFFFAOYSA-N
XLogP5.16
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.26
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2,4,5-trichloro-N-[[4-(oxolan-2-ylmethoxy)phenyl]methyl]aniline
CID 46736222
N-[(3,5-dichlorophenyl)methyl]-4-(oxolan-2-ylmethoxy)aniline
CID 46736285
N-[[4-(oxolan-2-ylmethoxy)phenyl]methyl]ethanamine
CID 43214097
N-[[4-(oxolan-2-ylmethoxy)phenyl]methyl]cyclopentanamine
CID 54798939
[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 4-[[(2R)-oxolan-2-yl]methoxy]benzoate
CID 7445473
N-[[4-(oxolan-2-ylmethoxy)phenyl]methyl]butan-1-amine
CID 54797389
N-[[4-(oxolan-2-ylmethoxy)phenyl]methyl]-2-(3-phenylpropoxy)aniline
CID 54801255
2-[(4-chloro-3-fluorophenoxy)methyl]oxane
CID 82705903
2-(2-chlorophenyl)-N-[[4-(oxolan-2-ylmethoxy)phenyl]methyl]acetamide
CID 42961556
N-[[4-(2-ethoxyethoxy)phenyl]methyl]-4-(oxolan-2-ylmethoxy)aniline
CID 54799559
N-[5-chloro-2-(dimethylamino)phenyl]-4-(oxolan-2-ylmethoxy)benzamide
CID 55337026
3-(3-chloro-4-methylphenyl)-N-[[4-(oxolan-2-ylmethoxy)phenyl]methyl]propanamide
CID 46470652

Frequently Asked Questions

What is the IUPAC name of 2,5-dichloro-N-[[4-(oxolan-2-ylmethoxy)phenyl]methyl]aniline?
The IUPAC name of 2,5-dichloro-N-[[4-(oxolan-2-ylmethoxy)phenyl]methyl]aniline (CID 54798356) is 2,5-dichloro-N-[[4-(oxolan-2-ylmethoxy)phenyl]methyl]aniline.
What is the SMILES notation for 2,5-dichloro-N-[[4-(oxolan-2-ylmethoxy)phenyl]methyl]aniline?
The canonical SMILES for 2,5-dichloro-N-[[4-(oxolan-2-ylmethoxy)phenyl]methyl]aniline is Clc1ccc(Cl)c(NCc2ccc(OCC3CCCO3)cc2)c1.
What is the InChIKey of 2,5-dichloro-N-[[4-(oxolan-2-ylmethoxy)phenyl]methyl]aniline?
The InChIKey is OHYPYGURBJUZAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19Cl2NO2/c19-14-5-8-17(20)18(10-14)21-11-13-3-6-15(7-4-13)23-12-16-2-1-9-22-16/h3-8,10,16,21H,1-2,9,11-12H2.
What are the key properties of 2,5-dichloro-N-[[4-(oxolan-2-ylmethoxy)phenyl]methyl]aniline?
2,5-dichloro-N-[[4-(oxolan-2-ylmethoxy)phenyl]methyl]aniline has a molecular weight of 352.26 g/mol, XLogP of 5.16, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dichloro-N-[[4-(oxolan-2-ylmethoxy)phenyl]methyl]aniline is sourced from PubChem (CID 54798356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).