N-butylbutan-1-amine;ethyl 2-methylprop-2-enoate

C14H29NO2 — CID 158486593

IUPACN-butylbutan-1-amine;ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC.CCCCNCCCC
InChIInChI=1S/C8H19N.C6H10O2/c1-3-5-7-9-8-6-4-2;1-4-8-6(7)5(2)3/h9H,3-8H2,1-2H3;2,4H2,1,3H3
InChIKeyHIEDOKUWEVVJLG-UHFFFAOYSA-N
MW243.39 g/mol
LogP3.30
Rot. Bonds8

About N-butylbutan-1-amine;ethyl 2-methylprop-2-enoate

N-butylbutan-1-amine;ethyl 2-methylprop-2-enoate (PubChem CID 158486593) has the molecular formula C14H29NO2 and a molecular weight of 243.39 g/mol. Its IUPAC name is N-butylbutan-1-amine;ethyl 2-methylprop-2-enoate.

Molecular Properties

Compound NameN-butylbutan-1-amine;ethyl 2-methylprop-2-enoate
PubChem CID158486593
Molecular FormulaC14H29NO2
Molecular Weight243.39 g/mol
Exact Mass243.22
IUPAC NameN-butylbutan-1-amine;ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC.CCCCNCCCC
InChIInChI=1S/C8H19N.C6H10O2/c1-3-5-7-9-8-6-4-2;1-4-8-6(7)5(2)3/h9H,3-8H2,1-2H3;2,4H2,1,3H3
InChIKeyHIEDOKUWEVVJLG-UHFFFAOYSA-N
XLogP3.30
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.39
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-methylprop-2-enoate
CID 130475774
sodium ethyl 2-methylprop-2-enoate
CID 23346885
ethane;bis(ethyl 2-methylprop-2-enoate)
CID 146295289
ethyl 2-methylprop-2-enoate;phosphane
CID 159151613
ethyl 2-methylprop-2-enoate;methane
CID 159235789
sodium;ethyl 2-methylprop-2-enoate;hydride
CID 173442862
ethyl 2-methylprop-2-enoate;N-methylformamide
CID 158565771
2-(propylamino)ethyl 2-methylprop-2-enoate
CID 18325626
acetamide;N-butylbutan-1-amine
CID 172792447
ethenol;ethyl 2-methylprop-2-enoate
CID 174606807
dibutyl hydrogen phosphite;ethyl 2-methylprop-2-enoate
CID 88746591
butan-1-amine;ethyl 2-methylprop-2-enoate;isocyanic acid
CID 172803664

Frequently Asked Questions

What is the IUPAC name of N-butylbutan-1-amine;ethyl 2-methylprop-2-enoate?
The IUPAC name of N-butylbutan-1-amine;ethyl 2-methylprop-2-enoate (CID 158486593) is N-butylbutan-1-amine;ethyl 2-methylprop-2-enoate.
What is the SMILES notation for N-butylbutan-1-amine;ethyl 2-methylprop-2-enoate?
The canonical SMILES for N-butylbutan-1-amine;ethyl 2-methylprop-2-enoate is C=C(C)C(=O)OCC.CCCCNCCCC.
What is the InChIKey of N-butylbutan-1-amine;ethyl 2-methylprop-2-enoate?
The InChIKey is HIEDOKUWEVVJLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H19N.C6H10O2/c1-3-5-7-9-8-6-4-2;1-4-8-6(7)5(2)3/h9H,3-8H2,1-2H3;2,4H2,1,3H3.
What are the key properties of N-butylbutan-1-amine;ethyl 2-methylprop-2-enoate?
N-butylbutan-1-amine;ethyl 2-methylprop-2-enoate has a molecular weight of 243.39 g/mol, XLogP of 3.30, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butylbutan-1-amine;ethyl 2-methylprop-2-enoate is sourced from PubChem (CID 158486593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).