methyl 2-amino-3-[(E)-pent-1-enyl]benzoate

C13H17NO2 — CID 141489164

IUPACmethyl 2-amino-3-[(E)-pent-1-enyl]benzoate
SMILESCCC/C=C/c1cccc(C(=O)OC)c1N
InChIInChI=1S/C13H17NO2/c1-3-4-5-7-10-8-6-9-11(12(10)14)13(15)16-2/h5-9H,3-4,14H2,1-2H3/b7-5+
InChIKeyLWOKZYZBKRYPFR-FNORWQNLSA-N
MW219.28 g/mol
LogP2.87
Rot. Bonds4

About methyl 2-amino-3-[(E)-pent-1-enyl]benzoate

methyl 2-amino-3-[(E)-pent-1-enyl]benzoate (PubChem CID 141489164) has the molecular formula C13H17NO2 and a molecular weight of 219.28 g/mol. Its IUPAC name is methyl 2-amino-3-[(E)-pent-1-enyl]benzoate.

Molecular Properties

Compound Namemethyl 2-amino-3-[(E)-pent-1-enyl]benzoate
PubChem CID141489164
Molecular FormulaC13H17NO2
Molecular Weight219.28 g/mol
Exact Mass219.13
IUPAC Namemethyl 2-amino-3-[(E)-pent-1-enyl]benzoate
SMILESCCC/C=C/c1cccc(C(=O)OC)c1N
InChIInChI=1S/C13H17NO2/c1-3-4-5-7-10-8-6-9-11(12(10)14)13(15)16-2/h5-9H,3-4,14H2,1-2H3/b7-5+
InChIKeyLWOKZYZBKRYPFR-FNORWQNLSA-N
XLogP2.87
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.28
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-amino-3-(3-bromoprop-1-enyl)benzoate
CID 169476085
methyl 2-amino-3-(4-amino-4-oxobut-1-enyl)benzoate
CID 170798557
3-(2-amino-3-methoxycarbonylphenyl)prop-2-enoic acid
CID 169460852
methyl 3-(3-acetylsulfanylprop-1-enyl)-2-aminobenzoate
CID 169457859
methyl 2-amino-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-enyl]benzoate
CID 169468149
methyl 2-[(E)-4-hydroxybut-1-enyl]benzoate
CID 135084302
methyl 2-amino-3-propanoylbenzoate
CID 134648415
methyl 2-amino-3-(2-amino-3-methoxycarbonylphenyl)benzoate
CID 167435975
2-amino-3-methoxycarbonylbenzoic acid
CID 2794812
methyl 2-amino-3-butoxybenzoate
CID 61039982
methyl 2-amino-3-(2-ethylanilino)benzoate
CID 115544520
methyl 4-(2-amino-3-methylphenyl)but-3-enoate
CID 170500603

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-3-[(E)-pent-1-enyl]benzoate?
The IUPAC name of methyl 2-amino-3-[(E)-pent-1-enyl]benzoate (CID 141489164) is methyl 2-amino-3-[(E)-pent-1-enyl]benzoate.
What is the SMILES notation for methyl 2-amino-3-[(E)-pent-1-enyl]benzoate?
The canonical SMILES for methyl 2-amino-3-[(E)-pent-1-enyl]benzoate is CCC/C=C/c1cccc(C(=O)OC)c1N.
What is the InChIKey of methyl 2-amino-3-[(E)-pent-1-enyl]benzoate?
The InChIKey is LWOKZYZBKRYPFR-FNORWQNLSA-N. The full InChI is InChI=1S/C13H17NO2/c1-3-4-5-7-10-8-6-9-11(12(10)14)13(15)16-2/h5-9H,3-4,14H2,1-2H3/b7-5+.
What are the key properties of methyl 2-amino-3-[(E)-pent-1-enyl]benzoate?
methyl 2-amino-3-[(E)-pent-1-enyl]benzoate has a molecular weight of 219.28 g/mol, XLogP of 2.87, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-3-[(E)-pent-1-enyl]benzoate is sourced from PubChem (CID 141489164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).