N-[2-(4-chloro-3,5-dimethylphenoxy)ethyl]-4-methoxyaniline

C17H20ClNO2 — CID 54796773

IUPACN-[2-(4-chloro-3,5-dimethylphenoxy)ethyl]-4-methoxyaniline
SMILESCOc1ccc(NCCOc2cc(C)c(Cl)c(C)c2)cc1
InChIInChI=1S/C17H20ClNO2/c1-12-10-16(11-13(2)17(12)18)21-9-8-19-14-4-6-15(20-3)7-5-14/h4-7,10-11,19H,8-9H2,1-3H3
InChIKeyBIZNCVQIKGRCPY-UHFFFAOYSA-N
MW305.81 g/mol
LogP4.46
Rot. Bonds6

About N-[2-(4-chloro-3,5-dimethylphenoxy)ethyl]-4-methoxyaniline

N-[2-(4-chloro-3,5-dimethylphenoxy)ethyl]-4-methoxyaniline (PubChem CID 54796773) has the molecular formula C17H20ClNO2 and a molecular weight of 305.81 g/mol. Its IUPAC name is N-[2-(4-chloro-3,5-dimethylphenoxy)ethyl]-4-methoxyaniline.

Molecular Properties

Compound NameN-[2-(4-chloro-3,5-dimethylphenoxy)ethyl]-4-methoxyaniline
PubChem CID54796773
Molecular FormulaC17H20ClNO2
Molecular Weight305.81 g/mol
Exact Mass305.12
IUPAC NameN-[2-(4-chloro-3,5-dimethylphenoxy)ethyl]-4-methoxyaniline
SMILESCOc1ccc(NCCOc2cc(C)c(Cl)c(C)c2)cc1
InChIInChI=1S/C17H20ClNO2/c1-12-10-16(11-13(2)17(12)18)21-9-8-19-14-4-6-15(20-3)7-5-14/h4-7,10-11,19H,8-9H2,1-3H3
InChIKeyBIZNCVQIKGRCPY-UHFFFAOYSA-N
XLogP4.46
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.81
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-methoxy-N-(2-phenoxyethyl)aniline
CID 39347663
4-methoxy-N-[3-[6-[3-(4-methoxyanilino)propoxy]naphthalen-2-yl]oxypropyl]aniline
CID 10096933
N-[2-(4-chloro-3,5-dimethylphenoxy)ethyl]-4-methoxy-2-methylbenzenesulfonamide
CID 113103104
4-[2-(4-methoxyanilino)ethoxy]phenol
CID 71735773
4-iodo-N-[2-(4-methoxyphenoxy)ethyl]aniline
CID 60679168
3-chloro-N-[2-(4-chloro-3-methylphenoxy)ethyl]-4-methoxyaniline
CID 54798694
N-[2-(4-chloro-3,5-dimethylphenoxy)ethyl]-2,5-dimethoxybenzenesulfonamide
CID 113103108
N-[2-(4-methoxyphenoxy)ethyl]-4-methylsulfanylaniline
CID 60681036
2,4-dichloro-N-[2-(4-chloro-3,5-dimethylphenoxy)ethyl]aniline
CID 54795888
4-methyl-N-[2-(4-methylphenoxy)ethyl]aniline
CID 4072797
4-methoxy-N-(3-methoxypropyl)aniline
CID 60925973
4-N-(3-chloro-4-methylphenyl)-6-N-[2-(4-methoxyphenoxy)ethyl]-2-methylpyrimidine-4,6-diamine
CID 112875854

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-chloro-3,5-dimethylphenoxy)ethyl]-4-methoxyaniline?
The IUPAC name of N-[2-(4-chloro-3,5-dimethylphenoxy)ethyl]-4-methoxyaniline (CID 54796773) is N-[2-(4-chloro-3,5-dimethylphenoxy)ethyl]-4-methoxyaniline.
What is the SMILES notation for N-[2-(4-chloro-3,5-dimethylphenoxy)ethyl]-4-methoxyaniline?
The canonical SMILES for N-[2-(4-chloro-3,5-dimethylphenoxy)ethyl]-4-methoxyaniline is COc1ccc(NCCOc2cc(C)c(Cl)c(C)c2)cc1.
What is the InChIKey of N-[2-(4-chloro-3,5-dimethylphenoxy)ethyl]-4-methoxyaniline?
The InChIKey is BIZNCVQIKGRCPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClNO2/c1-12-10-16(11-13(2)17(12)18)21-9-8-19-14-4-6-15(20-3)7-5-14/h4-7,10-11,19H,8-9H2,1-3H3.
What are the key properties of N-[2-(4-chloro-3,5-dimethylphenoxy)ethyl]-4-methoxyaniline?
N-[2-(4-chloro-3,5-dimethylphenoxy)ethyl]-4-methoxyaniline has a molecular weight of 305.81 g/mol, XLogP of 4.46, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-chloro-3,5-dimethylphenoxy)ethyl]-4-methoxyaniline is sourced from PubChem (CID 54796773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).