methyl 2-[4-(4-chlorophenoxy)butylamino]-3-methylbenzoate

C19H22ClNO3 — CID 18803509

IUPACmethyl 2-[4-(4-chlorophenoxy)butylamino]-3-methylbenzoate
SMILESCOC(=O)c1cccc(C)c1NCCCCOc1ccc(Cl)cc1
InChIInChI=1S/C19H22ClNO3/c1-14-6-5-7-17(19(22)23-2)18(14)21-12-3-4-13-24-16-10-8-15(20)9-11-16/h5-11,21H,3-4,12-13H2,1-2H3
InChIKeyUWIKCSTXOUYURM-UHFFFAOYSA-N
MW347.84 g/mol
LogP4.71
Rot. Bonds8

About methyl 2-[4-(4-chlorophenoxy)butylamino]-3-methylbenzoate

methyl 2-[4-(4-chlorophenoxy)butylamino]-3-methylbenzoate (PubChem CID 18803509) has the molecular formula C19H22ClNO3 and a molecular weight of 347.84 g/mol. Its IUPAC name is methyl 2-[4-(4-chlorophenoxy)butylamino]-3-methylbenzoate.

Molecular Properties

Compound Namemethyl 2-[4-(4-chlorophenoxy)butylamino]-3-methylbenzoate
PubChem CID18803509
Molecular FormulaC19H22ClNO3
Molecular Weight347.84 g/mol
Exact Mass347.13
IUPAC Namemethyl 2-[4-(4-chlorophenoxy)butylamino]-3-methylbenzoate
SMILESCOC(=O)c1cccc(C)c1NCCCCOc1ccc(Cl)cc1
InChIInChI=1S/C19H22ClNO3/c1-14-6-5-7-17(19(22)23-2)18(14)21-12-3-4-13-24-16-10-8-15(20)9-11-16/h5-11,21H,3-4,12-13H2,1-2H3
InChIKeyUWIKCSTXOUYURM-UHFFFAOYSA-N
XLogP4.71
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.84
LogP ≤ 54.71
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-(3,5-dimethylphenoxy)butylamino]-3-methylbenzoate
CID 18803506
3-methyl-2-[4-(4-methylphenoxy)butylamino]benzoic acid
CID 18803430
2-[4-(3,5-dichlorophenoxy)butylamino]-3-methylbenzoic acid
CID 18803442
methyl 3-chloro-2-[4-(2-methylphenoxy)butylamino]benzoate
CID 18803769
methyl 3-methyl-2-[2-(2-methylphenoxy)ethylamino]benzoate
CID 18803458
methyl 5-chloro-2-[4-(4-methylphenoxy)butylamino]benzoate
CID 18803254
2-(4-methoxybutylamino)-3-methylbenzoic acid
CID 107111955
N-[4-(4-chlorophenoxy)butyl]-2-methylaniline
CID 82096216
4-(4-chlorophenoxy)-N-(2,6-dimethylphenyl)butanamide
CID 7790413
methyl 3-bromo-5-methyl-2-[4-(4-methylphenoxy)butylamino]benzoate
CID 18802854
N-[4-(4-chlorophenoxy)butyl]-3,4-dimethylaniline
CID 82095955
N-[4-(4-chlorophenoxy)butyl]-2-fluorobenzamide
CID 17459278

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-(4-chlorophenoxy)butylamino]-3-methylbenzoate?
The IUPAC name of methyl 2-[4-(4-chlorophenoxy)butylamino]-3-methylbenzoate (CID 18803509) is methyl 2-[4-(4-chlorophenoxy)butylamino]-3-methylbenzoate.
What is the SMILES notation for methyl 2-[4-(4-chlorophenoxy)butylamino]-3-methylbenzoate?
The canonical SMILES for methyl 2-[4-(4-chlorophenoxy)butylamino]-3-methylbenzoate is COC(=O)c1cccc(C)c1NCCCCOc1ccc(Cl)cc1.
What is the InChIKey of methyl 2-[4-(4-chlorophenoxy)butylamino]-3-methylbenzoate?
The InChIKey is UWIKCSTXOUYURM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClNO3/c1-14-6-5-7-17(19(22)23-2)18(14)21-12-3-4-13-24-16-10-8-15(20)9-11-16/h5-11,21H,3-4,12-13H2,1-2H3.
What are the key properties of methyl 2-[4-(4-chlorophenoxy)butylamino]-3-methylbenzoate?
methyl 2-[4-(4-chlorophenoxy)butylamino]-3-methylbenzoate has a molecular weight of 347.84 g/mol, XLogP of 4.71, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-(4-chlorophenoxy)butylamino]-3-methylbenzoate is sourced from PubChem (CID 18803509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).