N-[(3,5-dichlorophenyl)methyl]-4-(oxolan-2-ylmethoxy)aniline

C18H19Cl2NO2 — CID 46736285

IUPACN-[(3,5-dichlorophenyl)methyl]-4-(oxolan-2-ylmethoxy)aniline
SMILESClc1cc(Cl)cc(CNc2ccc(OCC3CCCO3)cc2)c1
InChIInChI=1S/C18H19Cl2NO2/c19-14-8-13(9-15(20)10-14)11-21-16-3-5-17(6-4-16)23-12-18-2-1-7-22-18/h3-6,8-10,18,21H,1-2,7,11-12H2
InChIKeyDACXPKOCFYTQRY-UHFFFAOYSA-N
MW352.26 g/mol
LogP5.16
Rot. Bonds6

About N-[(3,5-dichlorophenyl)methyl]-4-(oxolan-2-ylmethoxy)aniline

N-[(3,5-dichlorophenyl)methyl]-4-(oxolan-2-ylmethoxy)aniline (PubChem CID 46736285) has the molecular formula C18H19Cl2NO2 and a molecular weight of 352.26 g/mol. Its IUPAC name is N-[(3,5-dichlorophenyl)methyl]-4-(oxolan-2-ylmethoxy)aniline.

Molecular Properties

Compound NameN-[(3,5-dichlorophenyl)methyl]-4-(oxolan-2-ylmethoxy)aniline
PubChem CID46736285
Molecular FormulaC18H19Cl2NO2
Molecular Weight352.26 g/mol
Exact Mass351.08
IUPAC NameN-[(3,5-dichlorophenyl)methyl]-4-(oxolan-2-ylmethoxy)aniline
SMILESClc1cc(Cl)cc(CNc2ccc(OCC3CCCO3)cc2)c1
InChIInChI=1S/C18H19Cl2NO2/c19-14-8-13(9-15(20)10-14)11-21-16-3-5-17(6-4-16)23-12-18-2-1-7-22-18/h3-6,8-10,18,21H,1-2,7,11-12H2
InChIKeyDACXPKOCFYTQRY-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

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

N-(cyclopropylmethyl)-4-(oxolan-2-ylmethoxy)aniline
CID 54799656
2,5-dichloro-N-[[4-(oxolan-2-ylmethoxy)phenyl]methyl]aniline
CID 54798356
2,4,5-trichloro-N-[[4-(oxolan-2-ylmethoxy)phenyl]methyl]aniline
CID 46736222
N-[[4-(2-ethoxyethoxy)phenyl]methyl]-4-(oxolan-2-ylmethoxy)aniline
CID 54799559
N-methyl-4-(oxolan-2-ylmethoxy)aniline
CID 54803460
2-(4-chlorophenoxy)-N-[4-[[(2R)-oxolan-2-yl]methoxy]phenyl]acetamide
CID 9295205
N-[(2-methoxyphenyl)methyl]-4-(oxolan-2-ylmethoxy)aniline
CID 54799584
N-[[4-(oxolan-2-ylmethoxy)phenyl]methyl]cyclopentanamine
CID 54798939
4-(oxolan-2-ylmethoxy)-N-[2-(4-propan-2-ylphenoxy)ethyl]aniline
CID 54799699
4-(oxolan-2-ylmethoxy)-N-[[2-(2-phenylethoxy)phenyl]methyl]aniline
CID 54799580
1,3-bis[4-[[(2S)-oxolan-2-yl]methoxy]phenyl]urea
CID 41436663
[4-[[3-(oxolan-2-ylmethoxy)anilino]methyl]phenyl]methanol
CID 110006486

Frequently Asked Questions

What is the IUPAC name of N-[(3,5-dichlorophenyl)methyl]-4-(oxolan-2-ylmethoxy)aniline?
The IUPAC name of N-[(3,5-dichlorophenyl)methyl]-4-(oxolan-2-ylmethoxy)aniline (CID 46736285) is N-[(3,5-dichlorophenyl)methyl]-4-(oxolan-2-ylmethoxy)aniline.
What is the SMILES notation for N-[(3,5-dichlorophenyl)methyl]-4-(oxolan-2-ylmethoxy)aniline?
The canonical SMILES for N-[(3,5-dichlorophenyl)methyl]-4-(oxolan-2-ylmethoxy)aniline is Clc1cc(Cl)cc(CNc2ccc(OCC3CCCO3)cc2)c1.
What is the InChIKey of N-[(3,5-dichlorophenyl)methyl]-4-(oxolan-2-ylmethoxy)aniline?
The InChIKey is DACXPKOCFYTQRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19Cl2NO2/c19-14-8-13(9-15(20)10-14)11-21-16-3-5-17(6-4-16)23-12-18-2-1-7-22-18/h3-6,8-10,18,21H,1-2,7,11-12H2.
What are the key properties of N-[(3,5-dichlorophenyl)methyl]-4-(oxolan-2-ylmethoxy)aniline?
N-[(3,5-dichlorophenyl)methyl]-4-(oxolan-2-ylmethoxy)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 N-[(3,5-dichlorophenyl)methyl]-4-(oxolan-2-ylmethoxy)aniline is sourced from PubChem (CID 46736285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).