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

C20H24ClNO3 — CID 54802200

IUPACN-[2-(4-chloro-2-methylphenoxy)ethyl]-3-(oxolan-2-ylmethoxy)aniline
SMILESCc1cc(Cl)ccc1OCCNc1cccc(OCC2CCCO2)c1
InChIInChI=1S/C20H24ClNO3/c1-15-12-16(21)7-8-20(15)24-11-9-22-17-4-2-5-18(13-17)25-14-19-6-3-10-23-19/h2,4-5,7-8,12-13,19,22H,3,6,9-11,14H2,1H3
InChIKeyPZPAQDMHFOEQGI-UHFFFAOYSA-N
MW361.87 g/mol
LogP4.70
Rot. Bonds8

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

N-[2-(4-chloro-2-methylphenoxy)ethyl]-3-(oxolan-2-ylmethoxy)aniline (PubChem CID 54802200) has the molecular formula C20H24ClNO3 and a molecular weight of 361.87 g/mol. Its IUPAC name is N-[2-(4-chloro-2-methylphenoxy)ethyl]-3-(oxolan-2-ylmethoxy)aniline.

Molecular Properties

Compound NameN-[2-(4-chloro-2-methylphenoxy)ethyl]-3-(oxolan-2-ylmethoxy)aniline
PubChem CID54802200
Molecular FormulaC20H24ClNO3
Molecular Weight361.87 g/mol
Exact Mass361.14
IUPAC NameN-[2-(4-chloro-2-methylphenoxy)ethyl]-3-(oxolan-2-ylmethoxy)aniline
SMILESCc1cc(Cl)ccc1OCCNc1cccc(OCC2CCCO2)c1
InChIInChI=1S/C20H24ClNO3/c1-15-12-16(21)7-8-20(15)24-11-9-22-17-4-2-5-18(13-17)25-14-19-6-3-10-23-19/h2,4-5,7-8,12-13,19,22H,3,6,9-11,14H2,1H3
InChIKeyPZPAQDMHFOEQGI-UHFFFAOYSA-N
XLogP4.70
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.87
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(4-chloro-2-methylphenoxy)-N-[3-[[(2S)-oxolan-2-yl]methoxy]phenyl]acetamide
CID 41444899
N-(4-chlorophenyl)-2-[3-(oxolan-2-ylmethoxy)anilino]acetamide
CID 54829242
2-(4-chloroanilino)-N-[3-(oxolan-2-ylmethoxy)phenyl]acetamide
CID 54810381
1-(3-chlorophenyl)-3-[3-[[(2R)-oxolan-2-yl]methoxy]phenyl]urea
CID 41445181
1-(3-chlorophenyl)-3-[3-[[(2S)-oxolan-2-yl]methoxy]phenyl]urea
CID 41445173
N-[2-(3-methylphenoxy)ethyl]-4-(oxolan-2-ylmethoxy)aniline
CID 54799632
2-(2,4-dimethylphenoxy)-N-[3-(oxolan-2-ylmethoxy)phenyl]acetamide
CID 17141795
N-[(2-butoxyphenyl)methyl]-3-(oxolan-2-ylmethoxy)aniline
CID 54802241
2-(4-chlorophenoxy)-N-[3-[[(2S)-oxolan-2-yl]methoxy]phenyl]acetamide
CID 41444851
N-[2-(2-tert-butylphenoxy)ethyl]-4-(oxolan-2-ylmethoxy)aniline
CID 54799558
N-(2,6-dimethylphenyl)-2-[3-(oxolan-2-ylmethoxy)anilino]acetamide
CID 54828585
2-amino-N-[3-(oxolan-2-ylmethoxy)phenyl]acetamide
CID 119284095

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-chloro-2-methylphenoxy)ethyl]-3-(oxolan-2-ylmethoxy)aniline?
The IUPAC name of N-[2-(4-chloro-2-methylphenoxy)ethyl]-3-(oxolan-2-ylmethoxy)aniline (CID 54802200) is N-[2-(4-chloro-2-methylphenoxy)ethyl]-3-(oxolan-2-ylmethoxy)aniline.
What is the SMILES notation for N-[2-(4-chloro-2-methylphenoxy)ethyl]-3-(oxolan-2-ylmethoxy)aniline?
The canonical SMILES for N-[2-(4-chloro-2-methylphenoxy)ethyl]-3-(oxolan-2-ylmethoxy)aniline is Cc1cc(Cl)ccc1OCCNc1cccc(OCC2CCCO2)c1.
What is the InChIKey of N-[2-(4-chloro-2-methylphenoxy)ethyl]-3-(oxolan-2-ylmethoxy)aniline?
The InChIKey is PZPAQDMHFOEQGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24ClNO3/c1-15-12-16(21)7-8-20(15)24-11-9-22-17-4-2-5-18(13-17)25-14-19-6-3-10-23-19/h2,4-5,7-8,12-13,19,22H,3,6,9-11,14H2,1H3.
What are the key properties of N-[2-(4-chloro-2-methylphenoxy)ethyl]-3-(oxolan-2-ylmethoxy)aniline?
N-[2-(4-chloro-2-methylphenoxy)ethyl]-3-(oxolan-2-ylmethoxy)aniline has a molecular weight of 361.87 g/mol, XLogP of 4.70, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-chloro-2-methylphenoxy)ethyl]-3-(oxolan-2-ylmethoxy)aniline is sourced from PubChem (CID 54802200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).