methyl (E)-3-phenyl-2-[(propan-2-ylamino)methyl]prop-2-enoate

C14H19NO2 — CID 10513819

IUPACmethyl (E)-3-phenyl-2-[(propan-2-ylamino)methyl]prop-2-enoate
SMILESCOC(=O)/C(=C/c1ccccc1)CNC(C)C
InChIInChI=1S/C14H19NO2/c1-11(2)15-10-13(14(16)17-3)9-12-7-5-4-6-8-12/h4-9,11,15H,10H2,1-3H3/b13-9+
InChIKeyGBSWIKFZGIRZGQ-UKTHLTGXSA-N
MW233.31 g/mol
LogP2.24
Rot. Bonds5

About methyl (E)-3-phenyl-2-[(propan-2-ylamino)methyl]prop-2-enoate

methyl (E)-3-phenyl-2-[(propan-2-ylamino)methyl]prop-2-enoate (PubChem CID 10513819) has the molecular formula C14H19NO2 and a molecular weight of 233.31 g/mol. Its IUPAC name is methyl (E)-3-phenyl-2-[(propan-2-ylamino)methyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-phenyl-2-[(propan-2-ylamino)methyl]prop-2-enoate
PubChem CID10513819
Molecular FormulaC14H19NO2
Molecular Weight233.31 g/mol
Exact Mass233.14
IUPAC Namemethyl (E)-3-phenyl-2-[(propan-2-ylamino)methyl]prop-2-enoate
SMILESCOC(=O)/C(=C/c1ccccc1)CNC(C)C
InChIInChI=1S/C14H19NO2/c1-11(2)15-10-13(14(16)17-3)9-12-7-5-4-6-8-12/h4-9,11,15H,10H2,1-3H3/b13-9+
InChIKeyGBSWIKFZGIRZGQ-UKTHLTGXSA-N
XLogP2.24
TPSA38.33 Ų
H-Bond Donors1
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 ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

dimethyl 2-benzylidenebutanedioate
CID 4688794
methyl (Z)-3-phenyl-2-(sulfanylmethyl)prop-2-enoate
CID 42598055
methyl (2Z)-2-benzylidene-4-methoxybutanoate
CID 122641210
trifluoro-[(Z)-2-methoxycarbonyl-3-phenylprop-2-enyl]boranuide
CID 102173037
methyl (E)-2-(acetyloxymethyl)-3-phenylprop-2-enoate
CID 10889836
(E)-2,3-diphenyl-N-propan-2-ylprop-2-en-1-amine
CID 11402493
2-benzylidene-N-propan-2-ylbutan-1-amine
CID 79329110
methyl (Z)-3-phenyl-2-(propylsulfanylmethyl)prop-2-enoate
CID 139256365
methyl (E)-2-[(4-fluorophenyl)methyl]-3-phenylprop-2-enoate
CID 11651931
[(Z)-2-methoxycarbonyl-3-phenylprop-2-enyl]-tris(4-methoxyphenyl)phosphanium
CID 164609229
methyl 2-benzylidene-3-bromobutanoate
CID 174607426
methyl (Z)-2-[(N-acetylanilino)methyl]-3-phenylprop-2-enoate
CID 102456395

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-phenyl-2-[(propan-2-ylamino)methyl]prop-2-enoate?
The IUPAC name of methyl (E)-3-phenyl-2-[(propan-2-ylamino)methyl]prop-2-enoate (CID 10513819) is methyl (E)-3-phenyl-2-[(propan-2-ylamino)methyl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-phenyl-2-[(propan-2-ylamino)methyl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-phenyl-2-[(propan-2-ylamino)methyl]prop-2-enoate is COC(=O)/C(=C/c1ccccc1)CNC(C)C.
What is the InChIKey of methyl (E)-3-phenyl-2-[(propan-2-ylamino)methyl]prop-2-enoate?
The InChIKey is GBSWIKFZGIRZGQ-UKTHLTGXSA-N. The full InChI is InChI=1S/C14H19NO2/c1-11(2)15-10-13(14(16)17-3)9-12-7-5-4-6-8-12/h4-9,11,15H,10H2,1-3H3/b13-9+.
What are the key properties of methyl (E)-3-phenyl-2-[(propan-2-ylamino)methyl]prop-2-enoate?
methyl (E)-3-phenyl-2-[(propan-2-ylamino)methyl]prop-2-enoate has a molecular weight of 233.31 g/mol, XLogP of 2.24, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-phenyl-2-[(propan-2-ylamino)methyl]prop-2-enoate is sourced from PubChem (CID 10513819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).