2-chloro-4,6-dimethyl-N-[3-(3-methylphenoxy)propyl]aniline

C18H22ClNO — CID 82095882

IUPAC2-chloro-4,6-dimethyl-N-[3-(3-methylphenoxy)propyl]aniline
SMILESCc1cccc(OCCCNc2c(C)cc(C)cc2Cl)c1
InChIInChI=1S/C18H22ClNO/c1-13-6-4-7-16(11-13)21-9-5-8-20-18-15(3)10-14(2)12-17(18)19/h4,6-7,10-12,20H,5,8-9H2,1-3H3
InChIKeyOMUMSBKCXGXCHW-UHFFFAOYSA-N
MW303.83 g/mol
LogP5.15
Rot. Bonds6

About 2-chloro-4,6-dimethyl-N-[3-(3-methylphenoxy)propyl]aniline

2-chloro-4,6-dimethyl-N-[3-(3-methylphenoxy)propyl]aniline (PubChem CID 82095882) has the molecular formula C18H22ClNO and a molecular weight of 303.83 g/mol. Its IUPAC name is 2-chloro-4,6-dimethyl-N-[3-(3-methylphenoxy)propyl]aniline.

Molecular Properties

Compound Name2-chloro-4,6-dimethyl-N-[3-(3-methylphenoxy)propyl]aniline
PubChem CID82095882
Molecular FormulaC18H22ClNO
Molecular Weight303.83 g/mol
Exact Mass303.14
IUPAC Name2-chloro-4,6-dimethyl-N-[3-(3-methylphenoxy)propyl]aniline
SMILESCc1cccc(OCCCNc2c(C)cc(C)cc2Cl)c1
InChIInChI=1S/C18H22ClNO/c1-13-6-4-7-16(11-13)21-9-5-8-20-18-15(3)10-14(2)12-17(18)19/h4,6-7,10-12,20H,5,8-9H2,1-3H3
InChIKeyOMUMSBKCXGXCHW-UHFFFAOYSA-N
XLogP5.15
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500303.83
LogP ≤ 55.15
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

2,6-dimethyl-N-[3-(3-methylphenoxy)propyl]aniline
CID 82096121
5-chloro-2-methyl-N-[3-(3-methylphenoxy)propyl]aniline
CID 82095969
N-[2-(4-chloro-3-methylphenoxy)ethyl]-2,4,6-trimethylaniline
CID 54796627
N-(2-chloro-4,6-dimethylphenyl)-2-(3-methylphenoxy)acetamide
CID 19174206
2-ethyl-6-methyl-N-[4-(3-methylphenoxy)butyl]aniline
CID 82096296
1-methyl-3-[4-(3-methylphenoxy)butoxy]benzene
CID 2237989
1-[2-(3-bromophenoxy)ethyl]-3-(2-chloro-4,6-dimethylphenyl)urea
CID 112971224
1-(2-chloro-4,6-dimethylphenyl)-3-(3-phenoxypropyl)urea
CID 108883243
3,4-dimethyl-N-[4-(3-methylphenoxy)butyl]aniline
CID 82095952
N-[(3-chloro-4-methylphenyl)methyl]-2-(3-methylphenoxy)ethanamine
CID 106816722
1-methyl-3-[6-(3-methylphenoxy)hexoxy]benzene
CID 2304788
5-chloro-6-fluoro-1-N-[2-(3-methylphenoxy)ethyl]benzene-1,2,4-triamine
CID 103552930

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4,6-dimethyl-N-[3-(3-methylphenoxy)propyl]aniline?
The IUPAC name of 2-chloro-4,6-dimethyl-N-[3-(3-methylphenoxy)propyl]aniline (CID 82095882) is 2-chloro-4,6-dimethyl-N-[3-(3-methylphenoxy)propyl]aniline.
What is the SMILES notation for 2-chloro-4,6-dimethyl-N-[3-(3-methylphenoxy)propyl]aniline?
The canonical SMILES for 2-chloro-4,6-dimethyl-N-[3-(3-methylphenoxy)propyl]aniline is Cc1cccc(OCCCNc2c(C)cc(C)cc2Cl)c1.
What is the InChIKey of 2-chloro-4,6-dimethyl-N-[3-(3-methylphenoxy)propyl]aniline?
The InChIKey is OMUMSBKCXGXCHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClNO/c1-13-6-4-7-16(11-13)21-9-5-8-20-18-15(3)10-14(2)12-17(18)19/h4,6-7,10-12,20H,5,8-9H2,1-3H3.
What are the key properties of 2-chloro-4,6-dimethyl-N-[3-(3-methylphenoxy)propyl]aniline?
2-chloro-4,6-dimethyl-N-[3-(3-methylphenoxy)propyl]aniline has a molecular weight of 303.83 g/mol, XLogP of 5.15, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4,6-dimethyl-N-[3-(3-methylphenoxy)propyl]aniline is sourced from PubChem (CID 82095882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).