ethyl 4-[(4-cyclopropylphenyl)methylamino]butanoate

C16H23NO2 — CID 79984845

IUPACethyl 4-[(4-cyclopropylphenyl)methylamino]butanoate
SMILESCCOC(=O)CCCNCc1ccc(C2CC2)cc1
InChIInChI=1S/C16H23NO2/c1-2-19-16(18)4-3-11-17-12-13-5-7-14(8-6-13)15-9-10-15/h5-8,15,17H,2-4,9-12H2,1H3
InChIKeyLVCFTOVCCDUPRI-UHFFFAOYSA-N
MW261.36 g/mol
LogP3.00
Rot. Bonds8

About ethyl 4-[(4-cyclopropylphenyl)methylamino]butanoate

ethyl 4-[(4-cyclopropylphenyl)methylamino]butanoate (PubChem CID 79984845) has the molecular formula C16H23NO2 and a molecular weight of 261.36 g/mol. Its IUPAC name is ethyl 4-[(4-cyclopropylphenyl)methylamino]butanoate.

Molecular Properties

Compound Nameethyl 4-[(4-cyclopropylphenyl)methylamino]butanoate
PubChem CID79984845
Molecular FormulaC16H23NO2
Molecular Weight261.36 g/mol
Exact Mass261.17
IUPAC Nameethyl 4-[(4-cyclopropylphenyl)methylamino]butanoate
SMILESCCOC(=O)CCCNCc1ccc(C2CC2)cc1
InChIInChI=1S/C16H23NO2/c1-2-19-16(18)4-3-11-17-12-13-5-7-14(8-6-13)15-9-10-15/h5-8,15,17H,2-4,9-12H2,1H3
InChIKeyLVCFTOVCCDUPRI-UHFFFAOYSA-N
XLogP3.00
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.36
LogP ≤ 53.00
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

ethyl 4-[(4-methylphenyl)methylamino]butanoate
CID 60687567
4-[[(4-ethoxy-4-oxobutyl)amino]methyl]benzoic acid
CID 64578353
2-[4-[[(4-ethoxy-4-oxobutyl)amino]methyl]phenyl]acetic acid
CID 103252914
4-[(4-cyclopropylphenyl)methylamino]butanoic acid
CID 79979436
ethyl 5-(benzylamino)pentanoate;hydrochloride
CID 6602878
ethyl 4-[(4-bromo-3-methylphenyl)methylamino]butanoate
CID 66473246
methyl 8-[[4-(4-ethoxy-4-oxobutyl)phenyl]methylamino]octanoate
CID 129315330
ethyl 4-[4-(4-pentylcyclohexyl)phenyl]butanoate
CID 138529185
ethyl 4-[(3,4,5-trifluorophenyl)methylamino]butanoate
CID 64580460
ethyl 4-[[2-[(4-methylphenyl)methylamino]-2-oxoethyl]amino]butanoate
CID 60648259
ethyl 4-[(3-ethoxy-4-methoxyphenyl)methylamino]butanoate
CID 64580647
ethane;ethyl 4-[4-(methylaminomethyl)phenyl]cyclohexane-1-carboxylate
CID 142495341

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(4-cyclopropylphenyl)methylamino]butanoate?
The IUPAC name of ethyl 4-[(4-cyclopropylphenyl)methylamino]butanoate (CID 79984845) is ethyl 4-[(4-cyclopropylphenyl)methylamino]butanoate.
What is the SMILES notation for ethyl 4-[(4-cyclopropylphenyl)methylamino]butanoate?
The canonical SMILES for ethyl 4-[(4-cyclopropylphenyl)methylamino]butanoate is CCOC(=O)CCCNCc1ccc(C2CC2)cc1.
What is the InChIKey of ethyl 4-[(4-cyclopropylphenyl)methylamino]butanoate?
The InChIKey is LVCFTOVCCDUPRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO2/c1-2-19-16(18)4-3-11-17-12-13-5-7-14(8-6-13)15-9-10-15/h5-8,15,17H,2-4,9-12H2,1H3.
What are the key properties of ethyl 4-[(4-cyclopropylphenyl)methylamino]butanoate?
ethyl 4-[(4-cyclopropylphenyl)methylamino]butanoate has a molecular weight of 261.36 g/mol, XLogP of 3.00, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(4-cyclopropylphenyl)methylamino]butanoate is sourced from PubChem (CID 79984845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).