methyl 2-[(benzylamino)-phenylmethyl]prop-2-enoate

C18H19NO2 — CID 11716108

IUPACmethyl 2-[(benzylamino)-phenylmethyl]prop-2-enoate
SMILESC=C(C(=O)OC)C(NCc1ccccc1)c1ccccc1
InChIInChI=1S/C18H19NO2/c1-14(18(20)21-2)17(16-11-7-4-8-12-16)19-13-15-9-5-3-6-10-15/h3-12,17,19H,1,13H2,2H3
InChIKeyIBCPGGVTVOISFL-UHFFFAOYSA-N
MW281.36 g/mol
LogP3.25
Rot. Bonds6

About methyl 2-[(benzylamino)-phenylmethyl]prop-2-enoate

methyl 2-[(benzylamino)-phenylmethyl]prop-2-enoate (PubChem CID 11716108) has the molecular formula C18H19NO2 and a molecular weight of 281.36 g/mol. Its IUPAC name is methyl 2-[(benzylamino)-phenylmethyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl 2-[(benzylamino)-phenylmethyl]prop-2-enoate
PubChem CID11716108
Molecular FormulaC18H19NO2
Molecular Weight281.36 g/mol
Exact Mass281.14
IUPAC Namemethyl 2-[(benzylamino)-phenylmethyl]prop-2-enoate
SMILESC=C(C(=O)OC)C(NCc1ccccc1)c1ccccc1
InChIInChI=1S/C18H19NO2/c1-14(18(20)21-2)17(16-11-7-4-8-12-16)19-13-15-9-5-3-6-10-15/h3-12,17,19H,1,13H2,2H3
InChIKeyIBCPGGVTVOISFL-UHFFFAOYSA-N
XLogP3.25
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.36
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(benzylamino)-phenylmethyl]prop-2-enoate?
The IUPAC name of methyl 2-[(benzylamino)-phenylmethyl]prop-2-enoate (CID 11716108) is methyl 2-[(benzylamino)-phenylmethyl]prop-2-enoate.
What is the SMILES notation for methyl 2-[(benzylamino)-phenylmethyl]prop-2-enoate?
The canonical SMILES for methyl 2-[(benzylamino)-phenylmethyl]prop-2-enoate is C=C(C(=O)OC)C(NCc1ccccc1)c1ccccc1.
What is the InChIKey of methyl 2-[(benzylamino)-phenylmethyl]prop-2-enoate?
The InChIKey is IBCPGGVTVOISFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO2/c1-14(18(20)21-2)17(16-11-7-4-8-12-16)19-13-15-9-5-3-6-10-15/h3-12,17,19H,1,13H2,2H3.
What are the key properties of methyl 2-[(benzylamino)-phenylmethyl]prop-2-enoate?
methyl 2-[(benzylamino)-phenylmethyl]prop-2-enoate has a molecular weight of 281.36 g/mol, XLogP of 3.25, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(benzylamino)-phenylmethyl]prop-2-enoate is sourced from PubChem (CID 11716108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).