4-chloro-2-methyl-N-[4-(2-methylphenoxy)butyl]aniline

C18H22ClNO — CID 82095779

IUPAC4-chloro-2-methyl-N-[4-(2-methylphenoxy)butyl]aniline
SMILESCc1cc(Cl)ccc1NCCCCOc1ccccc1C
InChIInChI=1S/C18H22ClNO/c1-14-7-3-4-8-18(14)21-12-6-5-11-20-17-10-9-16(19)13-15(17)2/h3-4,7-10,13,20H,5-6,11-12H2,1-2H3
InChIKeyMEXBHGUXGNCMIG-UHFFFAOYSA-N
MW303.83 g/mol
LogP5.23
Rot. Bonds7

About 4-chloro-2-methyl-N-[4-(2-methylphenoxy)butyl]aniline

4-chloro-2-methyl-N-[4-(2-methylphenoxy)butyl]aniline (PubChem CID 82095779) has the molecular formula C18H22ClNO and a molecular weight of 303.83 g/mol. Its IUPAC name is 4-chloro-2-methyl-N-[4-(2-methylphenoxy)butyl]aniline.

Molecular Properties

Compound Name4-chloro-2-methyl-N-[4-(2-methylphenoxy)butyl]aniline
PubChem CID82095779
Molecular FormulaC18H22ClNO
Molecular Weight303.83 g/mol
Exact Mass303.14
IUPAC Name4-chloro-2-methyl-N-[4-(2-methylphenoxy)butyl]aniline
SMILESCc1cc(Cl)ccc1NCCCCOc1ccccc1C
InChIInChI=1S/C18H22ClNO/c1-14-7-3-4-8-18(14)21-12-6-5-11-20-17-10-9-16(19)13-15(17)2/h3-4,7-10,13,20H,5-6,11-12H2,1-2H3
InChIKeyMEXBHGUXGNCMIG-UHFFFAOYSA-N
XLogP5.23
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500303.83
LogP ≤ 55.23
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

5-chloro-2-methyl-N-[2-(2-methylphenoxy)ethyl]aniline
CID 54798398
N-[4-(4-chlorophenoxy)butyl]-2-methylaniline
CID 82096216
1-(4-chloro-2-methylphenyl)-3-[2-(2-methylphenoxy)ethyl]urea
CID 112969838
2-ethoxy-N-[4-(2-methylphenoxy)butyl]aniline
CID 82096107
N-[4-(2,4-dichlorophenoxy)butyl]-2-methoxyaniline
CID 54798108
N'-(4-chloro-2-methylphenyl)-N-methylpropane-1,3-diamine
CID 18324833
5-chloro-N-[2-(4-chloro-2-methylphenoxy)ethyl]-2-methylaniline
CID 54798405
5-methyl-2-[4-(2-methylphenoxy)butylamino]benzoic acid
CID 18802530
4-fluoro-N-[4-(2-methylphenoxy)butyl]aniline
CID 82095998
5-(4-chloro-2-methylanilino)pentanoic acid
CID 28972078
1-(3-chlorophenyl)-3-[3-(2-methylphenoxy)propyl]urea
CID 108883801
4-chloro-1-(4-chlorobutoxy)-2-methylbenzene
CID 12928638

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-methyl-N-[4-(2-methylphenoxy)butyl]aniline?
The IUPAC name of 4-chloro-2-methyl-N-[4-(2-methylphenoxy)butyl]aniline (CID 82095779) is 4-chloro-2-methyl-N-[4-(2-methylphenoxy)butyl]aniline.
What is the SMILES notation for 4-chloro-2-methyl-N-[4-(2-methylphenoxy)butyl]aniline?
The canonical SMILES for 4-chloro-2-methyl-N-[4-(2-methylphenoxy)butyl]aniline is Cc1cc(Cl)ccc1NCCCCOc1ccccc1C.
What is the InChIKey of 4-chloro-2-methyl-N-[4-(2-methylphenoxy)butyl]aniline?
The InChIKey is MEXBHGUXGNCMIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClNO/c1-14-7-3-4-8-18(14)21-12-6-5-11-20-17-10-9-16(19)13-15(17)2/h3-4,7-10,13,20H,5-6,11-12H2,1-2H3.
What are the key properties of 4-chloro-2-methyl-N-[4-(2-methylphenoxy)butyl]aniline?
4-chloro-2-methyl-N-[4-(2-methylphenoxy)butyl]aniline has a molecular weight of 303.83 g/mol, XLogP of 5.23, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-methyl-N-[4-(2-methylphenoxy)butyl]aniline is sourced from PubChem (CID 82095779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).