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

C18H18Cl3NO2 — CID 46736222

IUPAC2,4,5-trichloro-N-[[4-(oxolan-2-ylmethoxy)phenyl]methyl]aniline
SMILESClc1cc(Cl)c(NCc2ccc(OCC3CCCO3)cc2)cc1Cl
InChIInChI=1S/C18H18Cl3NO2/c19-15-8-17(21)18(9-16(15)20)22-10-12-3-5-13(6-4-12)24-11-14-2-1-7-23-14/h3-6,8-9,14,22H,1-2,7,10-11H2
InChIKeyVAEOOTWEPCPINH-UHFFFAOYSA-N
MW386.71 g/mol
LogP5.82
Rot. Bonds6

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

2,4,5-trichloro-N-[[4-(oxolan-2-ylmethoxy)phenyl]methyl]aniline (PubChem CID 46736222) has the molecular formula C18H18Cl3NO2 and a molecular weight of 386.71 g/mol. Its IUPAC name is 2,4,5-trichloro-N-[[4-(oxolan-2-ylmethoxy)phenyl]methyl]aniline.

Molecular Properties

Compound Name2,4,5-trichloro-N-[[4-(oxolan-2-ylmethoxy)phenyl]methyl]aniline
PubChem CID46736222
Molecular FormulaC18H18Cl3NO2
Molecular Weight386.71 g/mol
Exact Mass385.04
IUPAC Name2,4,5-trichloro-N-[[4-(oxolan-2-ylmethoxy)phenyl]methyl]aniline
SMILESClc1cc(Cl)c(NCc2ccc(OCC3CCCO3)cc2)cc1Cl
InChIInChI=1S/C18H18Cl3NO2/c19-15-8-17(21)18(9-16(15)20)22-10-12-3-5-13(6-4-12)24-11-14-2-1-7-23-14/h3-6,8-9,14,22H,1-2,7,10-11H2
InChIKeyVAEOOTWEPCPINH-UHFFFAOYSA-N
XLogP5.82
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.71
LogP ≤ 55.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

2,5-dichloro-N-[[4-(oxolan-2-ylmethoxy)phenyl]methyl]aniline
CID 54798356
4-(oxolan-2-ylmethoxy)-N-(2,4,5-trichlorophenyl)benzamide
CID 17222277
N-[(3,5-dichlorophenyl)methyl]-4-(oxolan-2-ylmethoxy)aniline
CID 46736285
N-[[4-(oxolan-2-ylmethoxy)phenyl]methyl]cyclopentanamine
CID 54798939
N-[[4-(oxolan-2-ylmethoxy)phenyl]methyl]ethanamine
CID 43214097
N-[[4-(oxolan-2-ylmethoxy)phenyl]methyl]-2-(3-phenylpropoxy)aniline
CID 54801255
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
3-(3-chloro-4-methylphenyl)-N-[[4-(oxolan-2-ylmethoxy)phenyl]methyl]propanamide
CID 46470652
N-[[4-(oxolan-2-ylmethoxy)phenyl]methyl]butan-1-amine
CID 54797389
N-[[4-(oxolan-2-ylmethoxy)phenyl]methyl]ethanesulfonamide
CID 47070193
3-methyl-3-[[4-(oxolan-2-ylmethoxy)phenyl]methylamino]butan-1-ol
CID 111469000

Frequently Asked Questions

What is the IUPAC name of 2,4,5-trichloro-N-[[4-(oxolan-2-ylmethoxy)phenyl]methyl]aniline?
The IUPAC name of 2,4,5-trichloro-N-[[4-(oxolan-2-ylmethoxy)phenyl]methyl]aniline (CID 46736222) is 2,4,5-trichloro-N-[[4-(oxolan-2-ylmethoxy)phenyl]methyl]aniline.
What is the SMILES notation for 2,4,5-trichloro-N-[[4-(oxolan-2-ylmethoxy)phenyl]methyl]aniline?
The canonical SMILES for 2,4,5-trichloro-N-[[4-(oxolan-2-ylmethoxy)phenyl]methyl]aniline is Clc1cc(Cl)c(NCc2ccc(OCC3CCCO3)cc2)cc1Cl.
What is the InChIKey of 2,4,5-trichloro-N-[[4-(oxolan-2-ylmethoxy)phenyl]methyl]aniline?
The InChIKey is VAEOOTWEPCPINH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18Cl3NO2/c19-15-8-17(21)18(9-16(15)20)22-10-12-3-5-13(6-4-12)24-11-14-2-1-7-23-14/h3-6,8-9,14,22H,1-2,7,10-11H2.
What are the key properties of 2,4,5-trichloro-N-[[4-(oxolan-2-ylmethoxy)phenyl]methyl]aniline?
2,4,5-trichloro-N-[[4-(oxolan-2-ylmethoxy)phenyl]methyl]aniline has a molecular weight of 386.71 g/mol, XLogP of 5.82, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,5-trichloro-N-[[4-(oxolan-2-ylmethoxy)phenyl]methyl]aniline is sourced from PubChem (CID 46736222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).