octan-2-yl 2-(aminomethyl)-3-methylbutanoate

C14H29NO2 — CID 65217585

IUPACoctan-2-yl 2-(aminomethyl)-3-methylbutanoate
SMILESCCCCCCC(C)OC(=O)C(CN)C(C)C
InChIInChI=1S/C14H29NO2/c1-5-6-7-8-9-12(4)17-14(16)13(10-15)11(2)3/h11-13H,5-10,15H2,1-4H3
InChIKeyRZDVCKVHROYMAT-UHFFFAOYSA-N
MW243.39 g/mol
LogP3.12
Rot. Bonds9

About octan-2-yl 2-(aminomethyl)-3-methylbutanoate

octan-2-yl 2-(aminomethyl)-3-methylbutanoate (PubChem CID 65217585) has the molecular formula C14H29NO2 and a molecular weight of 243.39 g/mol. Its IUPAC name is octan-2-yl 2-(aminomethyl)-3-methylbutanoate.

Molecular Properties

Compound Nameoctan-2-yl 2-(aminomethyl)-3-methylbutanoate
PubChem CID65217585
Molecular FormulaC14H29NO2
Molecular Weight243.39 g/mol
Exact Mass243.22
IUPAC Nameoctan-2-yl 2-(aminomethyl)-3-methylbutanoate
SMILESCCCCCCC(C)OC(=O)C(CN)C(C)C
InChIInChI=1S/C14H29NO2/c1-5-6-7-8-9-12(4)17-14(16)13(10-15)11(2)3/h11-13H,5-10,15H2,1-4H3
InChIKeyRZDVCKVHROYMAT-UHFFFAOYSA-N
XLogP3.12
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.39
LogP ≤ 53.12
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

decan-2-yl 2-hydroxypropanoate
CID 118918104
octadecan-2-yl 2-methylnonadecanoate
CID 58960721
propan-2-yl 2-propan-2-yldecanoate
CID 175067066
nonan-2-yl carbamate
CID 19093303
dodecan-2-yl carbamate
CID 87166225
octan-2-yl 2-amino-3,3-dimethylbutanoate
CID 61302112
hexadecan-2-yl (2S)-2,6-diaminohexanoate
CID 56638028
pentyl 2-(aminomethyl)-3-methylbutanoate
CID 65218144
4-methylpentan-2-yl 2-(aminomethyl)-3-methylbutanoate
CID 65220441
pentacosan-2-yl acetate
CID 173416941
heptadecan-2-yl hydrogen carbonate
CID 87300493
octan-2-yl 2-bromo-3-oxobutanoate
CID 87346714

Frequently Asked Questions

What is the IUPAC name of octan-2-yl 2-(aminomethyl)-3-methylbutanoate?
The IUPAC name of octan-2-yl 2-(aminomethyl)-3-methylbutanoate (CID 65217585) is octan-2-yl 2-(aminomethyl)-3-methylbutanoate.
What is the SMILES notation for octan-2-yl 2-(aminomethyl)-3-methylbutanoate?
The canonical SMILES for octan-2-yl 2-(aminomethyl)-3-methylbutanoate is CCCCCCC(C)OC(=O)C(CN)C(C)C.
What is the InChIKey of octan-2-yl 2-(aminomethyl)-3-methylbutanoate?
The InChIKey is RZDVCKVHROYMAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H29NO2/c1-5-6-7-8-9-12(4)17-14(16)13(10-15)11(2)3/h11-13H,5-10,15H2,1-4H3.
What are the key properties of octan-2-yl 2-(aminomethyl)-3-methylbutanoate?
octan-2-yl 2-(aminomethyl)-3-methylbutanoate has a molecular weight of 243.39 g/mol, XLogP of 3.12, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for octan-2-yl 2-(aminomethyl)-3-methylbutanoate is sourced from PubChem (CID 65217585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).