ethyl 3-[bis(3-methylbutyl)amino]-2-(ethylamino)propanoate

C17H36N2O2 — CID 107870945

IUPACethyl 3-[bis(3-methylbutyl)amino]-2-(ethylamino)propanoate
SMILESCCNC(CN(CCC(C)C)CCC(C)C)C(=O)OCC
InChIInChI=1S/C17H36N2O2/c1-7-18-16(17(20)21-8-2)13-19(11-9-14(3)4)12-10-15(5)6/h14-16,18H,7-13H2,1-6H3
InChIKeyHBLXXANXFBRCIX-UHFFFAOYSA-N
MW300.49 g/mol
LogP2.92
Rot. Bonds12

About ethyl 3-[bis(3-methylbutyl)amino]-2-(ethylamino)propanoate

ethyl 3-[bis(3-methylbutyl)amino]-2-(ethylamino)propanoate (PubChem CID 107870945) has the molecular formula C17H36N2O2 and a molecular weight of 300.49 g/mol. Its IUPAC name is ethyl 3-[bis(3-methylbutyl)amino]-2-(ethylamino)propanoate.

Molecular Properties

Compound Nameethyl 3-[bis(3-methylbutyl)amino]-2-(ethylamino)propanoate
PubChem CID107870945
Molecular FormulaC17H36N2O2
Molecular Weight300.49 g/mol
Exact Mass300.28
IUPAC Nameethyl 3-[bis(3-methylbutyl)amino]-2-(ethylamino)propanoate
SMILESCCNC(CN(CCC(C)C)CCC(C)C)C(=O)OCC
InChIInChI=1S/C17H36N2O2/c1-7-18-16(17(20)21-8-2)13-19(11-9-14(3)4)12-10-15(5)6/h14-16,18H,7-13H2,1-6H3
InChIKeyHBLXXANXFBRCIX-UHFFFAOYSA-N
XLogP2.92
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.49
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-(ethylamino)-4-[ethyl(2-methylbutyl)amino]butanoate
CID 79482373
ethyl 4-(dimethylamino)-2-(ethylamino)butanoate
CID 63028800
ethyl 4-[bis(2-methylpropyl)amino]-2-(propan-2-ylamino)butanoate
CID 63055477
ethyl 4-[methyl(3-methylbutyl)amino]-2-(propylamino)butanoate
CID 63055201
ethyl 2-(ethylamino)-4-[pentyl(propan-2-yl)amino]butanoate
CID 63054301
ethyl 2-(ethylamino)-4-methoxybutanoate
CID 63041386
ethyl 2-(ethylamino)-4-propan-2-ylsulfanylbutanoate
CID 63033263
ethane;ethyl N-methyl-N-(3-methylbutyl)carbamate
CID 168940776
ethyl 2-(2-methylpropylamino)pentanoate
CID 61001695
ethyl 2-(ethylamino)-4-(2-propoxyethoxy)butanoate
CID 63686784
ethyl 2-(ethylamino)-4-propylsulfanylbutanoate
CID 63035701
ethyl (2S)-2-(ethylamino)-4-ethylsulfanylbutanoate
CID 151544436

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[bis(3-methylbutyl)amino]-2-(ethylamino)propanoate?
The IUPAC name of ethyl 3-[bis(3-methylbutyl)amino]-2-(ethylamino)propanoate (CID 107870945) is ethyl 3-[bis(3-methylbutyl)amino]-2-(ethylamino)propanoate.
What is the SMILES notation for ethyl 3-[bis(3-methylbutyl)amino]-2-(ethylamino)propanoate?
The canonical SMILES for ethyl 3-[bis(3-methylbutyl)amino]-2-(ethylamino)propanoate is CCNC(CN(CCC(C)C)CCC(C)C)C(=O)OCC.
What is the InChIKey of ethyl 3-[bis(3-methylbutyl)amino]-2-(ethylamino)propanoate?
The InChIKey is HBLXXANXFBRCIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H36N2O2/c1-7-18-16(17(20)21-8-2)13-19(11-9-14(3)4)12-10-15(5)6/h14-16,18H,7-13H2,1-6H3.
What are the key properties of ethyl 3-[bis(3-methylbutyl)amino]-2-(ethylamino)propanoate?
ethyl 3-[bis(3-methylbutyl)amino]-2-(ethylamino)propanoate has a molecular weight of 300.49 g/mol, XLogP of 2.92, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[bis(3-methylbutyl)amino]-2-(ethylamino)propanoate is sourced from PubChem (CID 107870945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).