methyl 2-[4-(3,5-dimethylphenoxy)butylamino]-3-methylbenzoate

C21H27NO3 — CID 18803506

IUPACmethyl 2-[4-(3,5-dimethylphenoxy)butylamino]-3-methylbenzoate
SMILESCOC(=O)c1cccc(C)c1NCCCCOc1cc(C)cc(C)c1
InChIInChI=1S/C21H27NO3/c1-15-12-16(2)14-18(13-15)25-11-6-5-10-22-20-17(3)8-7-9-19(20)21(23)24-4/h7-9,12-14,22H,5-6,10-11H2,1-4H3
InChIKeyHBGQYZYBPHNTCN-UHFFFAOYSA-N
MW341.45 g/mol
LogP4.67
Rot. Bonds8

About methyl 2-[4-(3,5-dimethylphenoxy)butylamino]-3-methylbenzoate

methyl 2-[4-(3,5-dimethylphenoxy)butylamino]-3-methylbenzoate (PubChem CID 18803506) has the molecular formula C21H27NO3 and a molecular weight of 341.45 g/mol. Its IUPAC name is methyl 2-[4-(3,5-dimethylphenoxy)butylamino]-3-methylbenzoate.

Molecular Properties

Compound Namemethyl 2-[4-(3,5-dimethylphenoxy)butylamino]-3-methylbenzoate
PubChem CID18803506
Molecular FormulaC21H27NO3
Molecular Weight341.45 g/mol
Exact Mass341.20
IUPAC Namemethyl 2-[4-(3,5-dimethylphenoxy)butylamino]-3-methylbenzoate
SMILESCOC(=O)c1cccc(C)c1NCCCCOc1cc(C)cc(C)c1
InChIInChI=1S/C21H27NO3/c1-15-12-16(2)14-18(13-15)25-11-6-5-10-22-20-17(3)8-7-9-19(20)21(23)24-4/h7-9,12-14,22H,5-6,10-11H2,1-4H3
InChIKeyHBGQYZYBPHNTCN-UHFFFAOYSA-N
XLogP4.67
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.45
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[4-(4-chlorophenoxy)butylamino]-3-methylbenzoate
CID 18803509
3-methyl-2-[4-(4-methylphenoxy)butylamino]benzoic acid
CID 18803430
2-[4-(3,5-dichlorophenoxy)butylamino]-3-methylbenzoic acid
CID 18803442
methyl 3-methyl-2-[2-(2-methylphenoxy)ethylamino]benzoate
CID 18803458
methyl 3-chloro-2-[4-(2-methylphenoxy)butylamino]benzoate
CID 18803769
methyl 3-bromo-2-[2-(3,5-dimethylphenoxy)ethylamino]-5-methylbenzoate
CID 18802820
methyl 3-bromo-5-methyl-2-[4-(4-methylphenoxy)butylamino]benzoate
CID 18802854
2-(4-methoxybutylamino)-3-methylbenzoic acid
CID 107111955
2-ethyl-6-methyl-N-[4-(3-methylphenoxy)butyl]aniline
CID 82096296
methyl 5-chloro-2-[3-(3,5-dimethylphenoxy)propylamino]benzoate
CID 18803242
methyl 5-bromo-2-[3-(3,5-dimethylphenoxy)propylamino]benzoate
CID 18803047
2,6-dimethyl-N-[3-(3-methylphenoxy)propyl]aniline
CID 82096121

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-(3,5-dimethylphenoxy)butylamino]-3-methylbenzoate?
The IUPAC name of methyl 2-[4-(3,5-dimethylphenoxy)butylamino]-3-methylbenzoate (CID 18803506) is methyl 2-[4-(3,5-dimethylphenoxy)butylamino]-3-methylbenzoate.
What is the SMILES notation for methyl 2-[4-(3,5-dimethylphenoxy)butylamino]-3-methylbenzoate?
The canonical SMILES for methyl 2-[4-(3,5-dimethylphenoxy)butylamino]-3-methylbenzoate is COC(=O)c1cccc(C)c1NCCCCOc1cc(C)cc(C)c1.
What is the InChIKey of methyl 2-[4-(3,5-dimethylphenoxy)butylamino]-3-methylbenzoate?
The InChIKey is HBGQYZYBPHNTCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO3/c1-15-12-16(2)14-18(13-15)25-11-6-5-10-22-20-17(3)8-7-9-19(20)21(23)24-4/h7-9,12-14,22H,5-6,10-11H2,1-4H3.
What are the key properties of methyl 2-[4-(3,5-dimethylphenoxy)butylamino]-3-methylbenzoate?
methyl 2-[4-(3,5-dimethylphenoxy)butylamino]-3-methylbenzoate has a molecular weight of 341.45 g/mol, XLogP of 4.67, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-(3,5-dimethylphenoxy)butylamino]-3-methylbenzoate is sourced from PubChem (CID 18803506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).