N,N-diethylpentan-2-amine;2-methylprop-2-enoic acid

C13H27NO2 — CID 161380270

IUPACN,N-diethylpentan-2-amine;2-methylprop-2-enoic acid
SMILESC=C(C)C(=O)O.CCCC(C)N(CC)CC
InChIInChI=1S/C9H21N.C4H6O2/c1-5-8-9(4)10(6-2)7-3;1-3(2)4(5)6/h9H,5-8H2,1-4H3;1H2,2H3,(H,5,6)
InChIKeyVRPYKAFJAZSFTB-UHFFFAOYSA-N
MW229.36 g/mol
LogP3.16
Rot. Bonds6

About N,N-diethylpentan-2-amine;2-methylprop-2-enoic acid

N,N-diethylpentan-2-amine;2-methylprop-2-enoic acid (PubChem CID 161380270) has the molecular formula C13H27NO2 and a molecular weight of 229.36 g/mol. Its IUPAC name is N,N-diethylpentan-2-amine;2-methylprop-2-enoic acid.

Molecular Properties

Compound NameN,N-diethylpentan-2-amine;2-methylprop-2-enoic acid
PubChem CID161380270
Molecular FormulaC13H27NO2
Molecular Weight229.36 g/mol
Exact Mass229.20
IUPAC NameN,N-diethylpentan-2-amine;2-methylprop-2-enoic acid
SMILESC=C(C)C(=O)O.CCCC(C)N(CC)CC
InChIInChI=1S/C9H21N.C4H6O2/c1-5-8-9(4)10(6-2)7-3;1-3(2)4(5)6/h9H,5-8H2,1-4H3;1H2,2H3,(H,5,6)
InChIKeyVRPYKAFJAZSFTB-UHFFFAOYSA-N
XLogP3.16
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.36
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-(diethylamino)-2-methylidenebutanoic acid
CID 87069221
acetic acid;2-methylprop-2-enoic acid
CID 21426946
acetic acid;N,N-diethylbutan-2-amine;hydroiodide
CID 87971936
methyl 3-(diethylamino)-2-methylidenepentanoate;2-methylprop-2-enoic acid
CID 141011598
1-(diethylamino)butyl 2-methylprop-2-enoate
CID 87217870
butane-1,1-diol;2-methylprop-2-enoic acid;phosphoric acid
CID 174683889
CID 173413432
CID 173413432
2-methylprop-2-enoic acid;propane-1,2-dithiol
CID 87243789
bis(2-methylprop-2-enoic acid);pentane-1,1-diol
CID 87132551
2-methylprop-2-enoic acid;octan-2-ol
CID 174649051
methyl 2-[ethyl(pentan-2-yl)amino]acetate
CID 107885990
4-(diethylamino)-2-methylhept-2-enoic acid
CID 173094922

Frequently Asked Questions

What is the IUPAC name of N,N-diethylpentan-2-amine;2-methylprop-2-enoic acid?
The IUPAC name of N,N-diethylpentan-2-amine;2-methylprop-2-enoic acid (CID 161380270) is N,N-diethylpentan-2-amine;2-methylprop-2-enoic acid.
What is the SMILES notation for N,N-diethylpentan-2-amine;2-methylprop-2-enoic acid?
The canonical SMILES for N,N-diethylpentan-2-amine;2-methylprop-2-enoic acid is C=C(C)C(=O)O.CCCC(C)N(CC)CC.
What is the InChIKey of N,N-diethylpentan-2-amine;2-methylprop-2-enoic acid?
The InChIKey is VRPYKAFJAZSFTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H21N.C4H6O2/c1-5-8-9(4)10(6-2)7-3;1-3(2)4(5)6/h9H,5-8H2,1-4H3;1H2,2H3,(H,5,6).
What are the key properties of N,N-diethylpentan-2-amine;2-methylprop-2-enoic acid?
N,N-diethylpentan-2-amine;2-methylprop-2-enoic acid has a molecular weight of 229.36 g/mol, XLogP of 3.16, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethylpentan-2-amine;2-methylprop-2-enoic acid is sourced from PubChem (CID 161380270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).