methyl 4-[(pent-4-en-2-ylamino)methyl]benzoate

C14H19NO2 — CID 115907298

IUPACmethyl 4-[(pent-4-en-2-ylamino)methyl]benzoate
SMILESC=CCC(C)NCc1ccc(C(=O)OC)cc1
InChIInChI=1S/C14H19NO2/c1-4-5-11(2)15-10-12-6-8-13(9-7-12)14(16)17-3/h4,6-9,11,15H,1,5,10H2,2-3H3
InChIKeyNVOAHYQTZGUSHC-UHFFFAOYSA-N
MW233.31 g/mol
LogP2.53
Rot. Bonds6

About methyl 4-[(pent-4-en-2-ylamino)methyl]benzoate

methyl 4-[(pent-4-en-2-ylamino)methyl]benzoate (PubChem CID 115907298) has the molecular formula C14H19NO2 and a molecular weight of 233.31 g/mol. Its IUPAC name is methyl 4-[(pent-4-en-2-ylamino)methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(pent-4-en-2-ylamino)methyl]benzoate
PubChem CID115907298
Molecular FormulaC14H19NO2
Molecular Weight233.31 g/mol
Exact Mass233.14
IUPAC Namemethyl 4-[(pent-4-en-2-ylamino)methyl]benzoate
SMILESC=CCC(C)NCc1ccc(C(=O)OC)cc1
InChIInChI=1S/C14H19NO2/c1-4-5-11(2)15-10-12-6-8-13(9-7-12)14(16)17-3/h4,6-9,11,15H,1,5,10H2,2-3H3
InChIKeyNVOAHYQTZGUSHC-UHFFFAOYSA-N
XLogP2.53
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.31
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-N-[(4-methoxyphenyl)methyl]pent-4-en-2-amine
CID 130367202
methyl 4-[(1-thiophen-3-ylpropan-2-ylamino)methyl]benzoate
CID 61473251
methyl 4-[(4-methylsulfinylbutan-2-ylamino)methyl]benzoate
CID 115908205
N-[(4-phenylphenyl)methyl]pent-4-en-2-amine
CID 115633215
methyl 4-[(2S)-pent-4-en-2-yl]oxybenzoate
CID 58407547
methyl 4-[[[(1S)-1-(4-bromophenyl)ethyl]amino]methyl]benzoate
CID 81356687
methyl 4-[[1-(4-ethylphenyl)ethylamino]methyl]benzoate
CID 119137995
methyl 4-[(3R)-hex-5-en-3-yl]benzoate
CID 129405819
methyl 4-[(2S)-1-methoxy-1-oxopent-4-en-2-yl]benzoate
CID 129383428
methyl 4-[(2,2-dimethylhydrazinyl)methyl]benzoate
CID 83006457
methyl 4-[[[2-(propan-2-ylamino)acetyl]amino]methyl]benzoate
CID 60641043
methyl 4-[[[4-methyl-1-(methylamino)-1-oxopentan-2-yl]amino]methyl]benzoate
CID 43750662

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(pent-4-en-2-ylamino)methyl]benzoate?
The IUPAC name of methyl 4-[(pent-4-en-2-ylamino)methyl]benzoate (CID 115907298) is methyl 4-[(pent-4-en-2-ylamino)methyl]benzoate.
What is the SMILES notation for methyl 4-[(pent-4-en-2-ylamino)methyl]benzoate?
The canonical SMILES for methyl 4-[(pent-4-en-2-ylamino)methyl]benzoate is C=CCC(C)NCc1ccc(C(=O)OC)cc1.
What is the InChIKey of methyl 4-[(pent-4-en-2-ylamino)methyl]benzoate?
The InChIKey is NVOAHYQTZGUSHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO2/c1-4-5-11(2)15-10-12-6-8-13(9-7-12)14(16)17-3/h4,6-9,11,15H,1,5,10H2,2-3H3.
What are the key properties of methyl 4-[(pent-4-en-2-ylamino)methyl]benzoate?
methyl 4-[(pent-4-en-2-ylamino)methyl]benzoate has a molecular weight of 233.31 g/mol, XLogP of 2.53, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(pent-4-en-2-ylamino)methyl]benzoate is sourced from PubChem (CID 115907298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).