methyl (E)-2-[[benzyl(methyl)amino]methyl]but-2-enoate

C14H19NO2 — CID 10799648

IUPACmethyl (E)-2-[[benzyl(methyl)amino]methyl]but-2-enoate
SMILESC/C=C(\CN(C)Cc1ccccc1)C(=O)OC
InChIInChI=1S/C14H19NO2/c1-4-13(14(16)17-3)11-15(2)10-12-8-6-5-7-9-12/h4-9H,10-11H2,1-3H3/b13-4+
InChIKeyBJNFCAROQQMPGV-YIXHJXPBSA-N
MW233.31 g/mol
LogP2.24
Rot. Bonds5

About methyl (E)-2-[[benzyl(methyl)amino]methyl]but-2-enoate

methyl (E)-2-[[benzyl(methyl)amino]methyl]but-2-enoate (PubChem CID 10799648) has the molecular formula C14H19NO2 and a molecular weight of 233.31 g/mol. Its IUPAC name is methyl (E)-2-[[benzyl(methyl)amino]methyl]but-2-enoate.

Molecular Properties

Compound Namemethyl (E)-2-[[benzyl(methyl)amino]methyl]but-2-enoate
PubChem CID10799648
Molecular FormulaC14H19NO2
Molecular Weight233.31 g/mol
Exact Mass233.14
IUPAC Namemethyl (E)-2-[[benzyl(methyl)amino]methyl]but-2-enoate
SMILESC/C=C(\CN(C)Cc1ccccc1)C(=O)OC
InChIInChI=1S/C14H19NO2/c1-4-13(14(16)17-3)11-15(2)10-12-8-6-5-7-9-12/h4-9H,10-11H2,1-3H3/b13-4+
InChIKeyBJNFCAROQQMPGV-YIXHJXPBSA-N
XLogP2.24
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.31
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-(2-phenylethyl)but-2-enoate
CID 162347431
methyl (E)-2-[[benzyl(methyl)amino]methyl]-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate
CID 24787371
methyl N-[2-[benzyl(methyl)amino]acetyl]carbamate
CID 8900979
ethyl (E)-2-[[benzyl(methyl)amino]methyl]-3-phenylprop-2-enoate
CID 23652081
2-[benzyl(methyl)amino]acetyl chloride
CID 39254606
2-[benzyl(methyl)amino]-N-(3-phenylpropyl)acetamide
CID 78787240
methyl (E)-2-[benzyl(formyl)amino]-3-hydroxyprop-2-enoate
CID 10999704
N-benzyl-N-methyl-1-phenylmethanamine;oxalic acid
CID 163328136
methyl (Z)-2-[(N-benzyl-2-bromoanilino)methyl]-3-phenylprop-2-enoate
CID 102297001
2-[benzyl(methyl)amino]-N-propan-2-ylacetamide
CID 54808895
methyl 5-[benzyl(methyl)amino]pent-2-enoate
CID 59035143
2-[benzyl(methyl)amino]-N-prop-2-enylacetamide
CID 51072751

Frequently Asked Questions

What is the IUPAC name of methyl (E)-2-[[benzyl(methyl)amino]methyl]but-2-enoate?
The IUPAC name of methyl (E)-2-[[benzyl(methyl)amino]methyl]but-2-enoate (CID 10799648) is methyl (E)-2-[[benzyl(methyl)amino]methyl]but-2-enoate.
What is the SMILES notation for methyl (E)-2-[[benzyl(methyl)amino]methyl]but-2-enoate?
The canonical SMILES for methyl (E)-2-[[benzyl(methyl)amino]methyl]but-2-enoate is C/C=C(\CN(C)Cc1ccccc1)C(=O)OC.
What is the InChIKey of methyl (E)-2-[[benzyl(methyl)amino]methyl]but-2-enoate?
The InChIKey is BJNFCAROQQMPGV-YIXHJXPBSA-N. The full InChI is InChI=1S/C14H19NO2/c1-4-13(14(16)17-3)11-15(2)10-12-8-6-5-7-9-12/h4-9H,10-11H2,1-3H3/b13-4+.
What are the key properties of methyl (E)-2-[[benzyl(methyl)amino]methyl]but-2-enoate?
methyl (E)-2-[[benzyl(methyl)amino]methyl]but-2-enoate has a molecular weight of 233.31 g/mol, XLogP of 2.24, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-2-[[benzyl(methyl)amino]methyl]but-2-enoate is sourced from PubChem (CID 10799648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).