N-[4-(4-chlorophenoxy)butyl]-2-methylaniline

C17H20ClNO — CID 82096216

IUPACN-[4-(4-chlorophenoxy)butyl]-2-methylaniline
SMILESCc1ccccc1NCCCCOc1ccc(Cl)cc1
InChIInChI=1S/C17H20ClNO/c1-14-6-2-3-7-17(14)19-12-4-5-13-20-16-10-8-15(18)9-11-16/h2-3,6-11,19H,4-5,12-13H2,1H3
InChIKeyPHCFLBUNUQHEAQ-UHFFFAOYSA-N
MW289.81 g/mol
LogP4.92
Rot. Bonds7

About N-[4-(4-chlorophenoxy)butyl]-2-methylaniline

N-[4-(4-chlorophenoxy)butyl]-2-methylaniline (PubChem CID 82096216) has the molecular formula C17H20ClNO and a molecular weight of 289.81 g/mol. Its IUPAC name is N-[4-(4-chlorophenoxy)butyl]-2-methylaniline.

Molecular Properties

Compound NameN-[4-(4-chlorophenoxy)butyl]-2-methylaniline
PubChem CID82096216
Molecular FormulaC17H20ClNO
Molecular Weight289.81 g/mol
Exact Mass289.12
IUPAC NameN-[4-(4-chlorophenoxy)butyl]-2-methylaniline
SMILESCc1ccccc1NCCCCOc1ccc(Cl)cc1
InChIInChI=1S/C17H20ClNO/c1-14-6-2-3-7-17(14)19-12-4-5-13-20-16-10-8-15(18)9-11-16/h2-3,6-11,19H,4-5,12-13H2,1H3
InChIKeyPHCFLBUNUQHEAQ-UHFFFAOYSA-N
XLogP4.92
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.81
LogP ≤ 54.92
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

2-methyl-N-[2-(4-methylphenoxy)ethyl]aniline
CID 60679505
N-[2-(3-chlorophenoxy)ethyl]-2-methylaniline
CID 62572300
4-chloro-2-methyl-N-[4-(2-methylphenoxy)butyl]aniline
CID 82095779
N-[4-(4-chlorophenoxy)butyl]-3,4-dimethylaniline
CID 82095955
N-(6-methoxyhexyl)-2-methylaniline
CID 59493757
N-[2-(4-chloro-3-fluorophenoxy)ethyl]-2-methylaniline
CID 82726941
N-[2-(4-ethylphenoxy)ethyl]-2-methylaniline
CID 62572127
5-(4-chlorophenoxy)-N-methylpentan-1-amine
CID 62454431
methyl 2-[4-(4-chlorophenoxy)butylamino]-3-methylbenzoate
CID 18803509
N-[2-(3,5-dimethylphenoxy)ethyl]-2-methylaniline
CID 60679438
5-chloro-2-methyl-N-[2-(2-methylphenoxy)ethyl]aniline
CID 54798398
5-chloro-2-methyl-N-[3-(3-methylphenoxy)propyl]aniline
CID 82095969

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-chlorophenoxy)butyl]-2-methylaniline?
The IUPAC name of N-[4-(4-chlorophenoxy)butyl]-2-methylaniline (CID 82096216) is N-[4-(4-chlorophenoxy)butyl]-2-methylaniline.
What is the SMILES notation for N-[4-(4-chlorophenoxy)butyl]-2-methylaniline?
The canonical SMILES for N-[4-(4-chlorophenoxy)butyl]-2-methylaniline is Cc1ccccc1NCCCCOc1ccc(Cl)cc1.
What is the InChIKey of N-[4-(4-chlorophenoxy)butyl]-2-methylaniline?
The InChIKey is PHCFLBUNUQHEAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClNO/c1-14-6-2-3-7-17(14)19-12-4-5-13-20-16-10-8-15(18)9-11-16/h2-3,6-11,19H,4-5,12-13H2,1H3.
What are the key properties of N-[4-(4-chlorophenoxy)butyl]-2-methylaniline?
N-[4-(4-chlorophenoxy)butyl]-2-methylaniline has a molecular weight of 289.81 g/mol, XLogP of 4.92, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-chlorophenoxy)butyl]-2-methylaniline is sourced from PubChem (CID 82096216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).