methyl 2-(aminomethyl)-4-butoxy-2-(2-methylphenyl)butanoate

C17H27NO3 — CID 106509042

IUPACmethyl 2-(aminomethyl)-4-butoxy-2-(2-methylphenyl)butanoate
SMILESCCCCOCCC(CN)(C(=O)OC)c1ccccc1C
InChIInChI=1S/C17H27NO3/c1-4-5-11-21-12-10-17(13-18,16(19)20-3)15-9-7-6-8-14(15)2/h6-9H,4-5,10-13,18H2,1-3H3
InChIKeyUPGFNRYYZWSLDB-UHFFFAOYSA-N
MW293.41 g/mol
LogP2.57
Rot. Bonds9

About methyl 2-(aminomethyl)-4-butoxy-2-(2-methylphenyl)butanoate

methyl 2-(aminomethyl)-4-butoxy-2-(2-methylphenyl)butanoate (PubChem CID 106509042) has the molecular formula C17H27NO3 and a molecular weight of 293.41 g/mol. Its IUPAC name is methyl 2-(aminomethyl)-4-butoxy-2-(2-methylphenyl)butanoate.

Molecular Properties

Compound Namemethyl 2-(aminomethyl)-4-butoxy-2-(2-methylphenyl)butanoate
PubChem CID106509042
Molecular FormulaC17H27NO3
Molecular Weight293.41 g/mol
Exact Mass293.20
IUPAC Namemethyl 2-(aminomethyl)-4-butoxy-2-(2-methylphenyl)butanoate
SMILESCCCCOCCC(CN)(C(=O)OC)c1ccccc1C
InChIInChI=1S/C17H27NO3/c1-4-5-11-21-12-10-17(13-18,16(19)20-3)15-9-7-6-8-14(15)2/h6-9H,4-5,10-13,18H2,1-3H3
InChIKeyUPGFNRYYZWSLDB-UHFFFAOYSA-N
XLogP2.57
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.41
LogP ≤ 52.57
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-(aminomethyl)-5-hydroxy-2-(2-methylphenyl)pentanoate
CID 106509046
methyl 2-(aminomethyl)-6,6,6-trifluoro-2-(2-methylphenyl)hexanoate
CID 106509037
methyl 2-(aminomethyl)-4-butoxy-2-(4-fluorophenyl)butanoate
CID 106490844
methyl 2-(aminomethyl)-4,4-difluoro-2-(2-methylphenyl)butanoate
CID 106509032
2-(aminomethyl)-2-(2-methylphenyl)hexanoic acid
CID 106509081
methyl 2-(aminomethyl)-2-phenylhexanoate
CID 106489213
methyl 2-(aminomethyl)-2-(3-fluorophenyl)-4-propoxybutanoate
CID 106509489
methyl 2-(aminomethyl)-5-ethoxy-2-(3-methylphenyl)pentanoate
CID 106509370
2-(aminomethyl)-4-(3-methoxypropoxy)-2-phenylbutanoic acid
CID 106489385
methyl 2-(aminomethyl)-2-(2-methylphenyl)-3-(2-methyl-1,3-thiazol-4-yl)propanoate
CID 106509013
methyl 2-(aminomethyl)-2-(4-methylphenyl)pentanoate
CID 106509339
methyl 2-(aminomethyl)-4-butoxy-2-cyclopropylbutanoate
CID 106489481

Frequently Asked Questions

What is the IUPAC name of methyl 2-(aminomethyl)-4-butoxy-2-(2-methylphenyl)butanoate?
The IUPAC name of methyl 2-(aminomethyl)-4-butoxy-2-(2-methylphenyl)butanoate (CID 106509042) is methyl 2-(aminomethyl)-4-butoxy-2-(2-methylphenyl)butanoate.
What is the SMILES notation for methyl 2-(aminomethyl)-4-butoxy-2-(2-methylphenyl)butanoate?
The canonical SMILES for methyl 2-(aminomethyl)-4-butoxy-2-(2-methylphenyl)butanoate is CCCCOCCC(CN)(C(=O)OC)c1ccccc1C.
What is the InChIKey of methyl 2-(aminomethyl)-4-butoxy-2-(2-methylphenyl)butanoate?
The InChIKey is UPGFNRYYZWSLDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO3/c1-4-5-11-21-12-10-17(13-18,16(19)20-3)15-9-7-6-8-14(15)2/h6-9H,4-5,10-13,18H2,1-3H3.
What are the key properties of methyl 2-(aminomethyl)-4-butoxy-2-(2-methylphenyl)butanoate?
methyl 2-(aminomethyl)-4-butoxy-2-(2-methylphenyl)butanoate has a molecular weight of 293.41 g/mol, XLogP of 2.57, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(aminomethyl)-4-butoxy-2-(2-methylphenyl)butanoate is sourced from PubChem (CID 106509042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).