2-[(3-methylphenyl)methylamino]butyl 2-methoxyacetate

C15H23NO3 — CID 82533304

IUPAC2-[(3-methylphenyl)methylamino]butyl 2-methoxyacetate
SMILESCCC(COC(=O)COC)NCc1cccc(C)c1
InChIInChI=1S/C15H23NO3/c1-4-14(10-19-15(17)11-18-3)16-9-13-7-5-6-12(2)8-13/h5-8,14,16H,4,9-11H2,1-3H3
InChIKeyGQJPWVYZHJSSFY-UHFFFAOYSA-N
MW265.35 g/mol
LogP2.05
Rot. Bonds8

About 2-[(3-methylphenyl)methylamino]butyl 2-methoxyacetate

2-[(3-methylphenyl)methylamino]butyl 2-methoxyacetate (PubChem CID 82533304) has the molecular formula C15H23NO3 and a molecular weight of 265.35 g/mol. Its IUPAC name is 2-[(3-methylphenyl)methylamino]butyl 2-methoxyacetate.

Molecular Properties

Compound Name2-[(3-methylphenyl)methylamino]butyl 2-methoxyacetate
PubChem CID82533304
Molecular FormulaC15H23NO3
Molecular Weight265.35 g/mol
Exact Mass265.17
IUPAC Name2-[(3-methylphenyl)methylamino]butyl 2-methoxyacetate
SMILESCCC(COC(=O)COC)NCc1cccc(C)c1
InChIInChI=1S/C15H23NO3/c1-4-14(10-19-15(17)11-18-3)16-9-13-7-5-6-12(2)8-13/h5-8,14,16H,4,9-11H2,1-3H3
InChIKeyGQJPWVYZHJSSFY-UHFFFAOYSA-N
XLogP2.05
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.35
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(3-methylphenyl)methylamino]butyl acetate
CID 82533309
3-[[[(2R)-1-methoxybutan-2-yl]amino]methyl]phenol
CID 95366317
[3-[(1-methoxybutan-2-ylamino)methyl]phenyl]methanol
CID 115717750
ethyl 2-[(3-methylphenyl)methylamino]butanoate
CID 64669137
methyl 2-[(3-methylphenyl)methylamino]propanoate
CID 60691173
(2S)-N-benzyl-1-methoxybutan-2-amine
CID 95366266
N-[(3-methylphenyl)methyl]heptan-3-amine
CID 63946684
1-methoxy-N-[(3-methylphenyl)methyl]propan-2-amine;propane
CID 142218132
1-methoxy-N-[(3-methylphenyl)methyl]propan-2-amine bromide
CID 53314010
N"-[(3-methylphenyl)methyl]methanetriamine
CID 144552123
2-amino-N-[(3-methylphenyl)methyl]butanamide
CID 60915006
diethyl 2-[[3-[[(1,4-diethoxy-1,4-dioxobutan-2-yl)amino]methyl]phenyl]methylamino]butanedioate
CID 90442136

Frequently Asked Questions

What is the IUPAC name of 2-[(3-methylphenyl)methylamino]butyl 2-methoxyacetate?
The IUPAC name of 2-[(3-methylphenyl)methylamino]butyl 2-methoxyacetate (CID 82533304) is 2-[(3-methylphenyl)methylamino]butyl 2-methoxyacetate.
What is the SMILES notation for 2-[(3-methylphenyl)methylamino]butyl 2-methoxyacetate?
The canonical SMILES for 2-[(3-methylphenyl)methylamino]butyl 2-methoxyacetate is CCC(COC(=O)COC)NCc1cccc(C)c1.
What is the InChIKey of 2-[(3-methylphenyl)methylamino]butyl 2-methoxyacetate?
The InChIKey is GQJPWVYZHJSSFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO3/c1-4-14(10-19-15(17)11-18-3)16-9-13-7-5-6-12(2)8-13/h5-8,14,16H,4,9-11H2,1-3H3.
What are the key properties of 2-[(3-methylphenyl)methylamino]butyl 2-methoxyacetate?
2-[(3-methylphenyl)methylamino]butyl 2-methoxyacetate has a molecular weight of 265.35 g/mol, XLogP of 2.05, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-methylphenyl)methylamino]butyl 2-methoxyacetate is sourced from PubChem (CID 82533304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).