ethyl 2-(butan-2-ylamino)-2-methylheptanoate

C14H29NO2 — CID 80557803

IUPACethyl 2-(butan-2-ylamino)-2-methylheptanoate
SMILESCCCCCC(C)(NC(C)CC)C(=O)OCC
InChIInChI=1S/C14H29NO2/c1-6-9-10-11-14(5,13(16)17-8-3)15-12(4)7-2/h12,15H,6-11H2,1-5H3
InChIKeyJEHRDCZMAUQNFD-UHFFFAOYSA-N
MW243.39 g/mol
LogP3.28
Rot. Bonds9

About ethyl 2-(butan-2-ylamino)-2-methylheptanoate

ethyl 2-(butan-2-ylamino)-2-methylheptanoate (PubChem CID 80557803) has the molecular formula C14H29NO2 and a molecular weight of 243.39 g/mol. Its IUPAC name is ethyl 2-(butan-2-ylamino)-2-methylheptanoate.

Molecular Properties

Compound Nameethyl 2-(butan-2-ylamino)-2-methylheptanoate
PubChem CID80557803
Molecular FormulaC14H29NO2
Molecular Weight243.39 g/mol
Exact Mass243.22
IUPAC Nameethyl 2-(butan-2-ylamino)-2-methylheptanoate
SMILESCCCCCC(C)(NC(C)CC)C(=O)OCC
InChIInChI=1S/C14H29NO2/c1-6-9-10-11-14(5,13(16)17-8-3)15-12(4)7-2/h12,15H,6-11H2,1-5H3
InChIKeyJEHRDCZMAUQNFD-UHFFFAOYSA-N
XLogP3.28
TPSA38.33 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 ≤ 53.28
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

methyl 2-(butan-2-ylamino)-2-methylheptanoate
CID 80557745
ethyl 2-methyl-5-(3-methylbutan-2-ylsulfanyl)-2-(propan-2-ylamino)pentanoate
CID 107755733
ethyl 2-methyl-2-(prop-2-enylamino)octanoate
CID 55063200
ethyl 2-methyl-2-(propan-2-ylamino)-5-(1,1,1-trifluoropropan-2-yloxy)pentanoate
CID 66274410
ethyl 2-methyl-3-pentylsulfanyl-2-(propan-2-ylamino)propanoate
CID 107755603
ethyl 2-anilino-2-methylheptanoate
CID 80558019
diethyl 2,4-dimethyl-2-pentylpentanedioate
CID 59087339
ethyl 5-(3-hydroxypropylsulfanyl)-2-methyl-2-(propan-2-ylamino)pentanoate
CID 66129175
ethyl 2-methyl-4-pentylsulfanyl-2-(propan-2-ylamino)pentanoate
CID 107755385
ethyl (2R)-2-amino-2-methyltridecanoate
CID 125497893
diethyl 2-(2-methylpropyl)-2-pentylpropanedioate
CID 103972771
ethyl 2-heptyl-2-undecyltetradecanoate
CID 175402901

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(butan-2-ylamino)-2-methylheptanoate?
The IUPAC name of ethyl 2-(butan-2-ylamino)-2-methylheptanoate (CID 80557803) is ethyl 2-(butan-2-ylamino)-2-methylheptanoate.
What is the SMILES notation for ethyl 2-(butan-2-ylamino)-2-methylheptanoate?
The canonical SMILES for ethyl 2-(butan-2-ylamino)-2-methylheptanoate is CCCCCC(C)(NC(C)CC)C(=O)OCC.
What is the InChIKey of ethyl 2-(butan-2-ylamino)-2-methylheptanoate?
The InChIKey is JEHRDCZMAUQNFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H29NO2/c1-6-9-10-11-14(5,13(16)17-8-3)15-12(4)7-2/h12,15H,6-11H2,1-5H3.
What are the key properties of ethyl 2-(butan-2-ylamino)-2-methylheptanoate?
ethyl 2-(butan-2-ylamino)-2-methylheptanoate has a molecular weight of 243.39 g/mol, XLogP of 3.28, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(butan-2-ylamino)-2-methylheptanoate is sourced from PubChem (CID 80557803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).