ethyl 4-[1-[4-(dimethylamino)phenyl]ethylamino]butanoate

C16H26N2O2 — CID 64578318

IUPACethyl 4-[1-[4-(dimethylamino)phenyl]ethylamino]butanoate
SMILESCCOC(=O)CCCNC(C)c1ccc(N(C)C)cc1
InChIInChI=1S/C16H26N2O2/c1-5-20-16(19)7-6-12-17-13(2)14-8-10-15(11-9-14)18(3)4/h8-11,13,17H,5-7,12H2,1-4H3
InChIKeyHCTXFXGVILIKGT-UHFFFAOYSA-N
MW278.40 g/mol
LogP2.75
Rot. Bonds8

About ethyl 4-[1-[4-(dimethylamino)phenyl]ethylamino]butanoate

ethyl 4-[1-[4-(dimethylamino)phenyl]ethylamino]butanoate (PubChem CID 64578318) has the molecular formula C16H26N2O2 and a molecular weight of 278.40 g/mol. Its IUPAC name is ethyl 4-[1-[4-(dimethylamino)phenyl]ethylamino]butanoate.

Molecular Properties

Compound Nameethyl 4-[1-[4-(dimethylamino)phenyl]ethylamino]butanoate
PubChem CID64578318
Molecular FormulaC16H26N2O2
Molecular Weight278.40 g/mol
Exact Mass278.20
IUPAC Nameethyl 4-[1-[4-(dimethylamino)phenyl]ethylamino]butanoate
SMILESCCOC(=O)CCCNC(C)c1ccc(N(C)C)cc1
InChIInChI=1S/C16H26N2O2/c1-5-20-16(19)7-6-12-17-13(2)14-8-10-15(11-9-14)18(3)4/h8-11,13,17H,5-7,12H2,1-4H3
InChIKeyHCTXFXGVILIKGT-UHFFFAOYSA-N
XLogP2.75
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.40
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[1-[4-(dimethylamino)phenyl]ethylamino]acetate
CID 54921228
N'-[1-[4-(dimethylamino)phenyl]ethyl]propane-1,3-diamine
CID 60893556
ethyl 3-[[(1R)-1-(4-fluorophenyl)ethyl]amino]propanoate
CID 81348224
ethyl 3-[[(1R)-1-(4-chlorophenyl)ethyl]amino]propanoate
CID 81352239
ethyl 4-[1-(3-bromo-4-fluorophenyl)ethylamino]butanoate
CID 64579497
methyl 4-[[(1S)-1-(4-methylphenyl)ethyl]amino]butanoate
CID 81355699
ethyl 4-[1-(3-bromo-4-methoxyphenyl)ethylamino]butanoate
CID 60697010
ethyl 4-[1-(2,3-dihydro-1-benzofuran-5-yl)ethylamino]butanoate
CID 64579498
N,N-dimethyl-4-[[(1R)-1-(4-methylphenyl)ethyl]amino]butanamide
CID 81356992
methyl 2-[1-[4-(dimethylamino)phenyl]ethylamino]acetate
CID 43756855
tert-butyl N-[3-[1-[4-(dimethylamino)phenyl]ethylamino]propyl]carbamate
CID 103781090
ethyl 4-[1-[3-(difluoromethoxy)phenyl]ethylamino]butanoate
CID 64577944

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[1-[4-(dimethylamino)phenyl]ethylamino]butanoate?
The IUPAC name of ethyl 4-[1-[4-(dimethylamino)phenyl]ethylamino]butanoate (CID 64578318) is ethyl 4-[1-[4-(dimethylamino)phenyl]ethylamino]butanoate.
What is the SMILES notation for ethyl 4-[1-[4-(dimethylamino)phenyl]ethylamino]butanoate?
The canonical SMILES for ethyl 4-[1-[4-(dimethylamino)phenyl]ethylamino]butanoate is CCOC(=O)CCCNC(C)c1ccc(N(C)C)cc1.
What is the InChIKey of ethyl 4-[1-[4-(dimethylamino)phenyl]ethylamino]butanoate?
The InChIKey is HCTXFXGVILIKGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O2/c1-5-20-16(19)7-6-12-17-13(2)14-8-10-15(11-9-14)18(3)4/h8-11,13,17H,5-7,12H2,1-4H3.
What are the key properties of ethyl 4-[1-[4-(dimethylamino)phenyl]ethylamino]butanoate?
ethyl 4-[1-[4-(dimethylamino)phenyl]ethylamino]butanoate has a molecular weight of 278.40 g/mol, XLogP of 2.75, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[1-[4-(dimethylamino)phenyl]ethylamino]butanoate is sourced from PubChem (CID 64578318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).