methyl 2-(aminomethyl)-2-phenylhexanoate

C14H21NO2 — CID 106489213

IUPACmethyl 2-(aminomethyl)-2-phenylhexanoate
SMILESCCCCC(CN)(C(=O)OC)c1ccccc1
InChIInChI=1S/C14H21NO2/c1-3-4-10-14(11-15,13(16)17-2)12-8-6-5-7-9-12/h5-9H,3-4,10-11,15H2,1-2H3
InChIKeyJUPDZMSMCALMJC-UHFFFAOYSA-N
MW235.33 g/mol
LogP2.25
Rot. Bonds6

About methyl 2-(aminomethyl)-2-phenylhexanoate

methyl 2-(aminomethyl)-2-phenylhexanoate (PubChem CID 106489213) has the molecular formula C14H21NO2 and a molecular weight of 235.33 g/mol. Its IUPAC name is methyl 2-(aminomethyl)-2-phenylhexanoate.

Molecular Properties

Compound Namemethyl 2-(aminomethyl)-2-phenylhexanoate
PubChem CID106489213
Molecular FormulaC14H21NO2
Molecular Weight235.33 g/mol
Exact Mass235.16
IUPAC Namemethyl 2-(aminomethyl)-2-phenylhexanoate
SMILESCCCCC(CN)(C(=O)OC)c1ccccc1
InChIInChI=1S/C14H21NO2/c1-3-4-10-14(11-15,13(16)17-2)12-8-6-5-7-9-12/h5-9H,3-4,10-11,15H2,1-2H3
InChIKeyJUPDZMSMCALMJC-UHFFFAOYSA-N
XLogP2.25
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.33
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-(aminomethyl)-5-fluoro-2-phenylpentanoate
CID 106489227
methyl 2-(aminomethyl)-3-ethoxy-2-phenylpropanoate
CID 106489257
methyl 2-(aminomethyl)-2-(4-fluorophenyl)nonanoate
CID 106490831
methyl 2-(aminomethyl)-2-(4-methylphenyl)pentanoate
CID 106509339
ethyl 2-(aminomethyl)-5-hydroxy-2-phenylpentanoate
CID 106509563
ethyl 2-(aminomethyl)-6,6,6-trifluoro-2-phenylhexanoate
CID 106509552
methyl 2-(aminomethyl)-3-(4-aminophenyl)-2-phenylpropanoate
CID 106489201
2-(aminomethyl)-5-methoxy-2-phenylpentanoic acid
CID 106489362
methyl 2-(aminomethyl)-5-methoxy-2-(3-methylphenyl)pentanoate
CID 106509400
methyl 2-(aminomethyl)-5-ethoxy-2-(3-methylphenyl)pentanoate
CID 106509370
3-butyl-3-phenylheptan-2-one
CID 11776692
methyl 2-(aminomethyl)-4-butoxy-2-(4-fluorophenyl)butanoate
CID 106490844

Frequently Asked Questions

What is the IUPAC name of methyl 2-(aminomethyl)-2-phenylhexanoate?
The IUPAC name of methyl 2-(aminomethyl)-2-phenylhexanoate (CID 106489213) is methyl 2-(aminomethyl)-2-phenylhexanoate.
What is the SMILES notation for methyl 2-(aminomethyl)-2-phenylhexanoate?
The canonical SMILES for methyl 2-(aminomethyl)-2-phenylhexanoate is CCCCC(CN)(C(=O)OC)c1ccccc1.
What is the InChIKey of methyl 2-(aminomethyl)-2-phenylhexanoate?
The InChIKey is JUPDZMSMCALMJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO2/c1-3-4-10-14(11-15,13(16)17-2)12-8-6-5-7-9-12/h5-9H,3-4,10-11,15H2,1-2H3.
What are the key properties of methyl 2-(aminomethyl)-2-phenylhexanoate?
methyl 2-(aminomethyl)-2-phenylhexanoate has a molecular weight of 235.33 g/mol, XLogP of 2.25, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(aminomethyl)-2-phenylhexanoate is sourced from PubChem (CID 106489213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).