N-[3-(2-chlorophenyl)propyl]-2-(oxolan-2-ylmethoxy)aniline

C20H24ClNO2 — CID 54803011

IUPACN-[3-(2-chlorophenyl)propyl]-2-(oxolan-2-ylmethoxy)aniline
SMILESClc1ccccc1CCCNc1ccccc1OCC1CCCO1
InChIInChI=1S/C20H24ClNO2/c21-18-10-2-1-7-16(18)8-5-13-22-19-11-3-4-12-20(19)24-15-17-9-6-14-23-17/h1-4,7,10-12,17,22H,5-6,8-9,13-15H2
InChIKeyHSCAWOMESQGUJK-UHFFFAOYSA-N
MW345.87 g/mol
LogP4.94
Rot. Bonds8

About N-[3-(2-chlorophenyl)propyl]-2-(oxolan-2-ylmethoxy)aniline

N-[3-(2-chlorophenyl)propyl]-2-(oxolan-2-ylmethoxy)aniline (PubChem CID 54803011) has the molecular formula C20H24ClNO2 and a molecular weight of 345.87 g/mol. Its IUPAC name is N-[3-(2-chlorophenyl)propyl]-2-(oxolan-2-ylmethoxy)aniline.

Molecular Properties

Compound NameN-[3-(2-chlorophenyl)propyl]-2-(oxolan-2-ylmethoxy)aniline
PubChem CID54803011
Molecular FormulaC20H24ClNO2
Molecular Weight345.87 g/mol
Exact Mass345.15
IUPAC NameN-[3-(2-chlorophenyl)propyl]-2-(oxolan-2-ylmethoxy)aniline
SMILESClc1ccccc1CCCNc1ccccc1OCC1CCCO1
InChIInChI=1S/C20H24ClNO2/c21-18-10-2-1-7-16(18)8-5-13-22-19-11-3-4-12-20(19)24-15-17-9-6-14-23-17/h1-4,7,10-12,17,22H,5-6,8-9,13-15H2
InChIKeyHSCAWOMESQGUJK-UHFFFAOYSA-N
XLogP4.94
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.87
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[2-(oxolan-2-ylmethoxy)anilino]butan-1-ol
CID 54803377
2-(3-chloro-2-methylanilino)-N-[2-(oxolan-2-ylmethoxy)phenyl]acetamide
CID 54812939
N-[3-(2-chlorophenyl)propyl]-2-(2-phenoxyethoxy)aniline
CID 54801396
4-chloro-N-[2-(oxolan-2-ylmethoxy)phenyl]benzamide
CID 17170162
N-[(2-chlorophenyl)methyl]-3-(oxolan-2-ylmethoxy)propan-1-amine
CID 43182486
[2-[[(2S)-oxolan-2-yl]methoxy]phenyl]methanol
CID 28562688
2-bromo-N-[2-[[(2S)-oxolan-2-yl]methoxy]phenyl]acetamide
CID 93083252
N-[2-(2,4-dichlorophenyl)ethyl]-2-(oxolan-2-ylmethoxy)benzamide
CID 112803371
4-(2,4-dichlorophenoxy)-N-[2-(oxolan-2-ylmethoxy)phenyl]butanamide
CID 17170185
N-(4-iodophenyl)-2-[2-(oxolan-2-ylmethoxy)anilino]acetamide
CID 54829760
2-(2-methylphenyl)-N-[[2-(oxolan-2-ylmethoxy)phenyl]methyl]ethanamine
CID 54807643
(2S)-2-(4-chlorophenoxy)-N-[2-[[(2R)-oxolan-2-yl]methoxy]phenyl]propanamide
CID 41386334

Frequently Asked Questions

What is the IUPAC name of N-[3-(2-chlorophenyl)propyl]-2-(oxolan-2-ylmethoxy)aniline?
The IUPAC name of N-[3-(2-chlorophenyl)propyl]-2-(oxolan-2-ylmethoxy)aniline (CID 54803011) is N-[3-(2-chlorophenyl)propyl]-2-(oxolan-2-ylmethoxy)aniline.
What is the SMILES notation for N-[3-(2-chlorophenyl)propyl]-2-(oxolan-2-ylmethoxy)aniline?
The canonical SMILES for N-[3-(2-chlorophenyl)propyl]-2-(oxolan-2-ylmethoxy)aniline is Clc1ccccc1CCCNc1ccccc1OCC1CCCO1.
What is the InChIKey of N-[3-(2-chlorophenyl)propyl]-2-(oxolan-2-ylmethoxy)aniline?
The InChIKey is HSCAWOMESQGUJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24ClNO2/c21-18-10-2-1-7-16(18)8-5-13-22-19-11-3-4-12-20(19)24-15-17-9-6-14-23-17/h1-4,7,10-12,17,22H,5-6,8-9,13-15H2.
What are the key properties of N-[3-(2-chlorophenyl)propyl]-2-(oxolan-2-ylmethoxy)aniline?
N-[3-(2-chlorophenyl)propyl]-2-(oxolan-2-ylmethoxy)aniline has a molecular weight of 345.87 g/mol, XLogP of 4.94, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-chlorophenyl)propyl]-2-(oxolan-2-ylmethoxy)aniline is sourced from PubChem (CID 54803011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).