methyl 2-(2,2-dimethylheptylamino)butanoate

C14H29NO2 — CID 113292642

IUPACmethyl 2-(2,2-dimethylheptylamino)butanoate
SMILESCCCCCC(C)(C)CNC(CC)C(=O)OC
InChIInChI=1S/C14H29NO2/c1-6-8-9-10-14(3,4)11-15-12(7-2)13(16)17-5/h12,15H,6-11H2,1-5H3
InChIKeyXURGUWWMKNFRLH-UHFFFAOYSA-N
MW243.39 g/mol
LogP3.13
Rot. Bonds9

About methyl 2-(2,2-dimethylheptylamino)butanoate

methyl 2-(2,2-dimethylheptylamino)butanoate (PubChem CID 113292642) has the molecular formula C14H29NO2 and a molecular weight of 243.39 g/mol. Its IUPAC name is methyl 2-(2,2-dimethylheptylamino)butanoate.

Molecular Properties

Compound Namemethyl 2-(2,2-dimethylheptylamino)butanoate
PubChem CID113292642
Molecular FormulaC14H29NO2
Molecular Weight243.39 g/mol
Exact Mass243.22
IUPAC Namemethyl 2-(2,2-dimethylheptylamino)butanoate
SMILESCCCCCC(C)(C)CNC(CC)C(=O)OC
InChIInChI=1S/C14H29NO2/c1-6-8-9-10-14(3,4)11-15-12(7-2)13(16)17-5/h12,15H,6-11H2,1-5H3
InChIKeyXURGUWWMKNFRLH-UHFFFAOYSA-N
XLogP3.13
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 ≤ 53.13
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-[(5-hydroxy-2,2-dimethylpentyl)amino]hexanoate
CID 106149126
2-(2,2-dimethylheptylamino)hexanoic acid
CID 103259108
methyl 2-(2,2,3-trimethylbutylamino)butanoate
CID 107302680
dimethyl 2-(2-methyloctan-2-yl)propanedioate
CID 137470505
methyl 2-[(2,3-dihydroxy-2-methylpropyl)amino]hexanoate
CID 103255975
4-amino-N-(2,2-dimethylheptyl)-2-methylbutanamide
CID 80544365
methyl 2-(3,3-dimethylbutylamino)hexanoate
CID 102673049
methyl 3,3-dimethylhenicosanoate
CID 575395
3-(aminomethyl)-N-(2,2-dimethylheptyl)pentanamide
CID 81080690
methyl 3-[(5-hydroxy-2,2-dimethylpentyl)amino]-2-methylbutanoate
CID 106147126
methyl 2-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]hexanoate
CID 106248338
methyl 5,5-dimethylundecanoate
CID 138647692

Frequently Asked Questions

What is the IUPAC name of methyl 2-(2,2-dimethylheptylamino)butanoate?
The IUPAC name of methyl 2-(2,2-dimethylheptylamino)butanoate (CID 113292642) is methyl 2-(2,2-dimethylheptylamino)butanoate.
What is the SMILES notation for methyl 2-(2,2-dimethylheptylamino)butanoate?
The canonical SMILES for methyl 2-(2,2-dimethylheptylamino)butanoate is CCCCCC(C)(C)CNC(CC)C(=O)OC.
What is the InChIKey of methyl 2-(2,2-dimethylheptylamino)butanoate?
The InChIKey is XURGUWWMKNFRLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H29NO2/c1-6-8-9-10-14(3,4)11-15-12(7-2)13(16)17-5/h12,15H,6-11H2,1-5H3.
What are the key properties of methyl 2-(2,2-dimethylheptylamino)butanoate?
methyl 2-(2,2-dimethylheptylamino)butanoate has a molecular weight of 243.39 g/mol, XLogP of 3.13, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2,2-dimethylheptylamino)butanoate is sourced from PubChem (CID 113292642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).