N-[2-(2-chlorophenoxy)ethyl]-3,5-dimethylaniline

C16H18ClNO — CID 54796846

IUPACN-[2-(2-chlorophenoxy)ethyl]-3,5-dimethylaniline
SMILESCc1cc(C)cc(NCCOc2ccccc2Cl)c1
InChIInChI=1S/C16H18ClNO/c1-12-9-13(2)11-14(10-12)18-7-8-19-16-6-4-3-5-15(16)17/h3-6,9-11,18H,7-8H2,1-2H3
InChIKeyPKZUOKSDTKGYLM-UHFFFAOYSA-N
MW275.78 g/mol
LogP4.45
Rot. Bonds5

About N-[2-(2-chlorophenoxy)ethyl]-3,5-dimethylaniline

N-[2-(2-chlorophenoxy)ethyl]-3,5-dimethylaniline (PubChem CID 54796846) has the molecular formula C16H18ClNO and a molecular weight of 275.78 g/mol. Its IUPAC name is N-[2-(2-chlorophenoxy)ethyl]-3,5-dimethylaniline.

Molecular Properties

Compound NameN-[2-(2-chlorophenoxy)ethyl]-3,5-dimethylaniline
PubChem CID54796846
Molecular FormulaC16H18ClNO
Molecular Weight275.78 g/mol
Exact Mass275.11
IUPAC NameN-[2-(2-chlorophenoxy)ethyl]-3,5-dimethylaniline
SMILESCc1cc(C)cc(NCCOc2ccccc2Cl)c1
InChIInChI=1S/C16H18ClNO/c1-12-9-13(2)11-14(10-12)18-7-8-19-16-6-4-3-5-15(16)17/h3-6,9-11,18H,7-8H2,1-2H3
InChIKeyPKZUOKSDTKGYLM-UHFFFAOYSA-N
XLogP4.45
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.78
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(2-chlorophenoxy)ethyl]aniline
CID 19079516
3-chloro-4-methyl-N-[2-(2-methylphenoxy)ethyl]aniline
CID 54797567
N-[2-(2,4-dichlorophenoxy)ethyl]-3-methylaniline
CID 54796172
N-[3-(2-chloro-5-methylphenoxy)propyl]aniline
CID 62597720
N-[2-(2-chlorophenoxy)ethyl]-4-propoxyaniline
CID 54798999
1-[2-(2-chlorophenoxy)ethyl]-3-(3-methylphenyl)urea
CID 112970623
N-[2-(2-chloro-5-methylphenoxy)ethyl]-4-methylaniline
CID 55195145
N-[2-(2-chlorophenoxy)ethyl]-3-(2-ethoxyethoxy)aniline
CID 54802134
N-[2-(2-bromophenoxy)ethyl]-4-chloroaniline
CID 63505941
3-[2-(2-chlorophenoxy)ethoxy]-4-methylaniline
CID 39377062
N-[2-(4-bromo-2,5-dichlorophenoxy)ethyl]-3-methylaniline
CID 107661398
3-(2-chlorophenoxy)-N-propylpropan-1-amine
CID 29015603

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-chlorophenoxy)ethyl]-3,5-dimethylaniline?
The IUPAC name of N-[2-(2-chlorophenoxy)ethyl]-3,5-dimethylaniline (CID 54796846) is N-[2-(2-chlorophenoxy)ethyl]-3,5-dimethylaniline.
What is the SMILES notation for N-[2-(2-chlorophenoxy)ethyl]-3,5-dimethylaniline?
The canonical SMILES for N-[2-(2-chlorophenoxy)ethyl]-3,5-dimethylaniline is Cc1cc(C)cc(NCCOc2ccccc2Cl)c1.
What is the InChIKey of N-[2-(2-chlorophenoxy)ethyl]-3,5-dimethylaniline?
The InChIKey is PKZUOKSDTKGYLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClNO/c1-12-9-13(2)11-14(10-12)18-7-8-19-16-6-4-3-5-15(16)17/h3-6,9-11,18H,7-8H2,1-2H3.
What are the key properties of N-[2-(2-chlorophenoxy)ethyl]-3,5-dimethylaniline?
N-[2-(2-chlorophenoxy)ethyl]-3,5-dimethylaniline has a molecular weight of 275.78 g/mol, XLogP of 4.45, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-chlorophenoxy)ethyl]-3,5-dimethylaniline is sourced from PubChem (CID 54796846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).