ethyl 2-(heptan-2-ylamino)butanoate

C13H27NO2 — CID 64668767

IUPACethyl 2-(heptan-2-ylamino)butanoate
SMILESCCCCCC(C)NC(CC)C(=O)OCC
InChIInChI=1S/C13H27NO2/c1-5-8-9-10-11(4)14-12(6-2)13(15)16-7-3/h11-12,14H,5-10H2,1-4H3
InChIKeyBNVFZQOJOVCGTH-UHFFFAOYSA-N
MW229.36 g/mol
LogP2.89
Rot. Bonds9

About ethyl 2-(heptan-2-ylamino)butanoate

ethyl 2-(heptan-2-ylamino)butanoate (PubChem CID 64668767) has the molecular formula C13H27NO2 and a molecular weight of 229.36 g/mol. Its IUPAC name is ethyl 2-(heptan-2-ylamino)butanoate.

Molecular Properties

Compound Nameethyl 2-(heptan-2-ylamino)butanoate
PubChem CID64668767
Molecular FormulaC13H27NO2
Molecular Weight229.36 g/mol
Exact Mass229.20
IUPAC Nameethyl 2-(heptan-2-ylamino)butanoate
SMILESCCCCCC(C)NC(CC)C(=O)OCC
InChIInChI=1S/C13H27NO2/c1-5-8-9-10-11(4)14-12(6-2)13(15)16-7-3/h11-12,14H,5-10H2,1-4H3
InChIKeyBNVFZQOJOVCGTH-UHFFFAOYSA-N
XLogP2.89
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.36
LogP ≤ 52.89
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

ethyl 2-(6-methylheptan-2-ylamino)pentanoate
CID 83041097
methyl 2-(butan-2-ylamino)octanoate
CID 61024003
butyl 2-(propan-2-ylamino)butanoate
CID 59000489
ethyl 2-(2-methylpropylamino)nonanoate
CID 55224125
1-O-butyl 4-O-ethyl 2-(butan-2-ylamino)butanedioate
CID 10635994
(2S)-N-butan-2-ylheptan-2-amine
CID 163467139
(2R)-2-[[(2R)-heptan-2-yl]amino]butan-1-ol
CID 28724696
(2S)-2-(heptadecan-2-ylamino)pentanedioic acid
CID 121284331
N-tetradecan-2-yltetradecan-2-amine
CID 20841578
N-dodecan-2-ylpropanamide
CID 174988669
2-(nonan-2-ylamino)propanoic acid
CID 61499682
acetic acid;ethyl 2-methyldecanoate
CID 175237590

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(heptan-2-ylamino)butanoate?
The IUPAC name of ethyl 2-(heptan-2-ylamino)butanoate (CID 64668767) is ethyl 2-(heptan-2-ylamino)butanoate.
What is the SMILES notation for ethyl 2-(heptan-2-ylamino)butanoate?
The canonical SMILES for ethyl 2-(heptan-2-ylamino)butanoate is CCCCCC(C)NC(CC)C(=O)OCC.
What is the InChIKey of ethyl 2-(heptan-2-ylamino)butanoate?
The InChIKey is BNVFZQOJOVCGTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27NO2/c1-5-8-9-10-11(4)14-12(6-2)13(15)16-7-3/h11-12,14H,5-10H2,1-4H3.
What are the key properties of ethyl 2-(heptan-2-ylamino)butanoate?
ethyl 2-(heptan-2-ylamino)butanoate has a molecular weight of 229.36 g/mol, XLogP of 2.89, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(heptan-2-ylamino)butanoate is sourced from PubChem (CID 64668767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).