methyl 2-(4-propan-2-yloxybutylamino)hexanoate

C14H29NO3 — CID 114136317

IUPACmethyl 2-(4-propan-2-yloxybutylamino)hexanoate
SMILESCCCCC(NCCCCOC(C)C)C(=O)OC
InChIInChI=1S/C14H29NO3/c1-5-6-9-13(14(16)17-4)15-10-7-8-11-18-12(2)3/h12-13,15H,5-11H2,1-4H3
InChIKeyNIXZIJIUXIYWBV-UHFFFAOYSA-N
MW259.39 g/mol
LogP2.51
Rot. Bonds11

About methyl 2-(4-propan-2-yloxybutylamino)hexanoate

methyl 2-(4-propan-2-yloxybutylamino)hexanoate (PubChem CID 114136317) has the molecular formula C14H29NO3 and a molecular weight of 259.39 g/mol. Its IUPAC name is methyl 2-(4-propan-2-yloxybutylamino)hexanoate.

Molecular Properties

Compound Namemethyl 2-(4-propan-2-yloxybutylamino)hexanoate
PubChem CID114136317
Molecular FormulaC14H29NO3
Molecular Weight259.39 g/mol
Exact Mass259.21
IUPAC Namemethyl 2-(4-propan-2-yloxybutylamino)hexanoate
SMILESCCCCC(NCCCCOC(C)C)C(=O)OC
InChIInChI=1S/C14H29NO3/c1-5-6-9-13(14(16)17-4)15-10-7-8-11-18-12(2)3/h12-13,15H,5-11H2,1-4H3
InChIKeyNIXZIJIUXIYWBV-UHFFFAOYSA-N
XLogP2.51
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.39
LogP ≤ 52.51
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-[(4-amino-4-oxobutyl)amino]hexanoate
CID 103868400
methyl 2-[2-(2-methylpropoxy)ethylamino]hexanoate
CID 103267598
methyl 2-(propylamino)octanoate
CID 60795997
methyl 2-(3,3-dimethylbutylamino)hexanoate
CID 102673049
methyl 2-(prop-2-enylamino)hexanoate
CID 62353105
4-(butylamino)-5-methoxy-5-oxopentanoic acid
CID 174549322
methyl 2-[[3-(diethylamino)-3-oxopropyl]amino]hexanoate
CID 103868418
methyl 2-[[(E)-pent-3-enyl]amino]hexanoate
CID 103265585
methyl 2-[[2-(2-methoxyethylamino)-2-oxoethyl]amino]hexanoate
CID 103868364
methyl 2-(3-phenylpropylamino)hexanoate
CID 113341951
methyl 2-(but-2-ynylamino)hexanoate
CID 103868535
methyl (2S)-2-(propylamino)pentanoate
CID 141145827

Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-propan-2-yloxybutylamino)hexanoate?
The IUPAC name of methyl 2-(4-propan-2-yloxybutylamino)hexanoate (CID 114136317) is methyl 2-(4-propan-2-yloxybutylamino)hexanoate.
What is the SMILES notation for methyl 2-(4-propan-2-yloxybutylamino)hexanoate?
The canonical SMILES for methyl 2-(4-propan-2-yloxybutylamino)hexanoate is CCCCC(NCCCCOC(C)C)C(=O)OC.
What is the InChIKey of methyl 2-(4-propan-2-yloxybutylamino)hexanoate?
The InChIKey is NIXZIJIUXIYWBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H29NO3/c1-5-6-9-13(14(16)17-4)15-10-7-8-11-18-12(2)3/h12-13,15H,5-11H2,1-4H3.
What are the key properties of methyl 2-(4-propan-2-yloxybutylamino)hexanoate?
methyl 2-(4-propan-2-yloxybutylamino)hexanoate has a molecular weight of 259.39 g/mol, XLogP of 2.51, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-propan-2-yloxybutylamino)hexanoate is sourced from PubChem (CID 114136317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).