N-[2-(3-methylphenoxy)ethyl]-4-(oxolan-2-ylmethoxy)aniline

C20H25NO3 — CID 54799632

IUPACN-[2-(3-methylphenoxy)ethyl]-4-(oxolan-2-ylmethoxy)aniline
SMILESCc1cccc(OCCNc2ccc(OCC3CCCO3)cc2)c1
InChIInChI=1S/C20H25NO3/c1-16-4-2-5-19(14-16)23-13-11-21-17-7-9-18(10-8-17)24-15-20-6-3-12-22-20/h2,4-5,7-10,14,20-21H,3,6,11-13,15H2,1H3
InChIKeyPYSSWYXISTYNMA-UHFFFAOYSA-N
MW327.42 g/mol
LogP4.04
Rot. Bonds8

About N-[2-(3-methylphenoxy)ethyl]-4-(oxolan-2-ylmethoxy)aniline

N-[2-(3-methylphenoxy)ethyl]-4-(oxolan-2-ylmethoxy)aniline (PubChem CID 54799632) has the molecular formula C20H25NO3 and a molecular weight of 327.42 g/mol. Its IUPAC name is N-[2-(3-methylphenoxy)ethyl]-4-(oxolan-2-ylmethoxy)aniline.

Molecular Properties

Compound NameN-[2-(3-methylphenoxy)ethyl]-4-(oxolan-2-ylmethoxy)aniline
PubChem CID54799632
Molecular FormulaC20H25NO3
Molecular Weight327.42 g/mol
Exact Mass327.18
IUPAC NameN-[2-(3-methylphenoxy)ethyl]-4-(oxolan-2-ylmethoxy)aniline
SMILESCc1cccc(OCCNc2ccc(OCC3CCCO3)cc2)c1
InChIInChI=1S/C20H25NO3/c1-16-4-2-5-19(14-16)23-13-11-21-17-7-9-18(10-8-17)24-15-20-6-3-12-22-20/h2,4-5,7-10,14,20-21H,3,6,11-13,15H2,1H3
InChIKeyPYSSWYXISTYNMA-UHFFFAOYSA-N
XLogP4.04
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.42
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(oxolan-2-ylmethoxy)-N-[2-(4-propan-2-ylphenoxy)ethyl]aniline
CID 54799699
N-[2-(2-tert-butylphenoxy)ethyl]-4-(oxolan-2-ylmethoxy)aniline
CID 54799558
N-[(3-methylphenyl)methyl]-1-[3-(oxolan-2-ylmethoxy)phenyl]methanamine
CID 54804154
N-[2-(4-chloro-2-methylphenoxy)ethyl]-3-(oxolan-2-ylmethoxy)aniline
CID 54802200
3-methyl-N-[4-[[2-[4-(oxolan-2-ylmethoxy)anilino]acetyl]amino]phenyl]benzamide
CID 54821431
N-(cyclopropylmethyl)-4-(oxolan-2-ylmethoxy)aniline
CID 54799656
N-methyl-4-(oxolan-2-ylmethoxy)aniline
CID 54803460
N-[2-(2-butan-2-ylphenoxy)ethyl]-4-(oxolan-2-ylmethoxy)aniline
CID 54799685
N-[2-(3-methylphenoxy)ethyl]aniline
CID 54796212
2-[(3-tert-butylphenoxy)methyl]oxolane
CID 59734486
N-methyl-1-(3-methylphenoxy)-6-(oxolan-2-yl)hexan-3-amine
CID 105156705
N-(2,4-dimethylphenyl)-2-[4-(oxolan-2-ylmethoxy)anilino]acetamide
CID 54821256

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-methylphenoxy)ethyl]-4-(oxolan-2-ylmethoxy)aniline?
The IUPAC name of N-[2-(3-methylphenoxy)ethyl]-4-(oxolan-2-ylmethoxy)aniline (CID 54799632) is N-[2-(3-methylphenoxy)ethyl]-4-(oxolan-2-ylmethoxy)aniline.
What is the SMILES notation for N-[2-(3-methylphenoxy)ethyl]-4-(oxolan-2-ylmethoxy)aniline?
The canonical SMILES for N-[2-(3-methylphenoxy)ethyl]-4-(oxolan-2-ylmethoxy)aniline is Cc1cccc(OCCNc2ccc(OCC3CCCO3)cc2)c1.
What is the InChIKey of N-[2-(3-methylphenoxy)ethyl]-4-(oxolan-2-ylmethoxy)aniline?
The InChIKey is PYSSWYXISTYNMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NO3/c1-16-4-2-5-19(14-16)23-13-11-21-17-7-9-18(10-8-17)24-15-20-6-3-12-22-20/h2,4-5,7-10,14,20-21H,3,6,11-13,15H2,1H3.
What are the key properties of N-[2-(3-methylphenoxy)ethyl]-4-(oxolan-2-ylmethoxy)aniline?
N-[2-(3-methylphenoxy)ethyl]-4-(oxolan-2-ylmethoxy)aniline has a molecular weight of 327.42 g/mol, XLogP of 4.04, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-methylphenoxy)ethyl]-4-(oxolan-2-ylmethoxy)aniline is sourced from PubChem (CID 54799632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).