4-methoxybutyl 2-(2-aminoethyl)-3-methylpentanoate

C13H27NO3 — CID 178056368

IUPAC4-methoxybutyl 2-(2-aminoethyl)-3-methylpentanoate
SMILESCCC(C)C(CCN)C(=O)OCCCCOC
InChIInChI=1S/C13H27NO3/c1-4-11(2)12(7-8-14)13(15)17-10-6-5-9-16-3/h11-12H,4-10,14H2,1-3H3
InChIKeyMIKVESGIVPCFPR-UHFFFAOYSA-N
MW245.36 g/mol
LogP1.97
Rot. Bonds10

About 4-methoxybutyl 2-(2-aminoethyl)-3-methylpentanoate

4-methoxybutyl 2-(2-aminoethyl)-3-methylpentanoate (PubChem CID 178056368) has the molecular formula C13H27NO3 and a molecular weight of 245.36 g/mol. Its IUPAC name is 4-methoxybutyl 2-(2-aminoethyl)-3-methylpentanoate.

Molecular Properties

Compound Name4-methoxybutyl 2-(2-aminoethyl)-3-methylpentanoate
PubChem CID178056368
Molecular FormulaC13H27NO3
Molecular Weight245.36 g/mol
Exact Mass245.20
IUPAC Name4-methoxybutyl 2-(2-aminoethyl)-3-methylpentanoate
SMILESCCC(C)C(CCN)C(=O)OCCCCOC
InChIInChI=1S/C13H27NO3/c1-4-11(2)12(7-8-14)13(15)17-10-6-5-9-16-3/h11-12H,4-10,14H2,1-3H3
InChIKeyMIKVESGIVPCFPR-UHFFFAOYSA-N
XLogP1.97
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.36
LogP ≤ 51.97
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

bis(4-methoxybutyl) 2,3-dimethylbutanedioate
CID 101278780
6-methoxyhexyl 2-methylpropanoate
CID 135199835
3-methoxypropyl 2-sulfanylpropanoate
CID 107018238
decyl 2-hexan-2-yltetradecanoate
CID 87072670
bis(4-methoxybutyl) 3-methylpentanedioate
CID 101278770
pentyl 2-(aminomethyl)-3-methylbutanoate
CID 65218144
3-methoxypropyl 3-methylpentanoate
CID 87360755
1-O-[3-[(2R,3R)-4-[3-[(2R,3R)-2,3-dihydroxy-4-(3-methoxypropoxy)-4-oxobutanoyl]oxypropoxy]-2,3-dihydroxy-4-oxobutanoyl]oxypropyl] 4-O-(3-methoxypropyl) (2R,3R)-2,3-dihydroxybutanedioate
CID 101011423
4-amino-2-[butan-2-yl(2-methoxyethyl)amino]butanoic acid
CID 64693788
bis(4-methoxybutyl) 2-hydroxybutanedioate
CID 139707067
(3R,4R)-4-ethyl-6-methoxy-3-methylhexan-1-amine
CID 143550229
8-methoxy-4-methyloctan-3-amine
CID 104648383

Frequently Asked Questions

What is the IUPAC name of 4-methoxybutyl 2-(2-aminoethyl)-3-methylpentanoate?
The IUPAC name of 4-methoxybutyl 2-(2-aminoethyl)-3-methylpentanoate (CID 178056368) is 4-methoxybutyl 2-(2-aminoethyl)-3-methylpentanoate.
What is the SMILES notation for 4-methoxybutyl 2-(2-aminoethyl)-3-methylpentanoate?
The canonical SMILES for 4-methoxybutyl 2-(2-aminoethyl)-3-methylpentanoate is CCC(C)C(CCN)C(=O)OCCCCOC.
What is the InChIKey of 4-methoxybutyl 2-(2-aminoethyl)-3-methylpentanoate?
The InChIKey is MIKVESGIVPCFPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27NO3/c1-4-11(2)12(7-8-14)13(15)17-10-6-5-9-16-3/h11-12H,4-10,14H2,1-3H3.
What are the key properties of 4-methoxybutyl 2-(2-aminoethyl)-3-methylpentanoate?
4-methoxybutyl 2-(2-aminoethyl)-3-methylpentanoate has a molecular weight of 245.36 g/mol, XLogP of 1.97, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxybutyl 2-(2-aminoethyl)-3-methylpentanoate is sourced from PubChem (CID 178056368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).