pentyl 2-(aminomethyl)-3-methylbutanoate

C11H23NO2 — CID 65218144

IUPACpentyl 2-(aminomethyl)-3-methylbutanoate
SMILESCCCCCOC(=O)C(CN)C(C)C
InChIInChI=1S/C11H23NO2/c1-4-5-6-7-14-11(13)10(8-12)9(2)3/h9-10H,4-8,12H2,1-3H3
InChIKeyPTKJSEFDRYVSKK-UHFFFAOYSA-N
MW201.31 g/mol
LogP1.95
Rot. Bonds7

About pentyl 2-(aminomethyl)-3-methylbutanoate

pentyl 2-(aminomethyl)-3-methylbutanoate (PubChem CID 65218144) has the molecular formula C11H23NO2 and a molecular weight of 201.31 g/mol. Its IUPAC name is pentyl 2-(aminomethyl)-3-methylbutanoate.

Molecular Properties

Compound Namepentyl 2-(aminomethyl)-3-methylbutanoate
PubChem CID65218144
Molecular FormulaC11H23NO2
Molecular Weight201.31 g/mol
Exact Mass201.17
IUPAC Namepentyl 2-(aminomethyl)-3-methylbutanoate
SMILESCCCCCOC(=O)C(CN)C(C)C
InChIInChI=1S/C11H23NO2/c1-4-5-6-7-14-11(13)10(8-12)9(2)3/h9-10H,4-8,12H2,1-3H3
InChIKeyPTKJSEFDRYVSKK-UHFFFAOYSA-N
XLogP1.95
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.31
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-decoxycarbonyl-4-methylpentanoic acid
CID 134555211
2,3-dimethyl-4-oxo-4-pentoxybutanoic acid
CID 23514768
pentyl (2S)-2-amino-3-methylbutanoate
CID 61302518
butyl 2-(chlorosulfonylmethyl)-3-methylbutanoate
CID 142682611
octan-2-yl 2-(aminomethyl)-3-methylbutanoate
CID 65217585
dipentyl 2-propan-2-yltetradecanedioate
CID 87116289
3-O-heptyl 2-O-hexyl 4-O-octyl 1-O-pentyl butane-1,2,3,4-tetracarboxylate
CID 21014875
dodecyl 2-amino-3-methylbutanoate
CID 6453804
heptyl 2-aminopropanoate
CID 14657662
heptadecyl (2S)-2-aminopropanoate
CID 122384608
dodecyl (2S)-2-aminopropanoate;oxalic acid
CID 88810980
decyl 2-hexan-2-yltetradecanoate
CID 87072670

Frequently Asked Questions

What is the IUPAC name of pentyl 2-(aminomethyl)-3-methylbutanoate?
The IUPAC name of pentyl 2-(aminomethyl)-3-methylbutanoate (CID 65218144) is pentyl 2-(aminomethyl)-3-methylbutanoate.
What is the SMILES notation for pentyl 2-(aminomethyl)-3-methylbutanoate?
The canonical SMILES for pentyl 2-(aminomethyl)-3-methylbutanoate is CCCCCOC(=O)C(CN)C(C)C.
What is the InChIKey of pentyl 2-(aminomethyl)-3-methylbutanoate?
The InChIKey is PTKJSEFDRYVSKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H23NO2/c1-4-5-6-7-14-11(13)10(8-12)9(2)3/h9-10H,4-8,12H2,1-3H3.
What are the key properties of pentyl 2-(aminomethyl)-3-methylbutanoate?
pentyl 2-(aminomethyl)-3-methylbutanoate has a molecular weight of 201.31 g/mol, XLogP of 1.95, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for pentyl 2-(aminomethyl)-3-methylbutanoate is sourced from PubChem (CID 65218144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).