tert-butyl 3-(3-amino-4-phenylphenyl)prop-2-enoate

C19H21NO2 — CID 66597716

IUPACtert-butyl 3-(3-amino-4-phenylphenyl)prop-2-enoate
SMILESCC(C)(C)OC(=O)C=Cc1ccc(-c2ccccc2)c(N)c1
InChIInChI=1S/C19H21NO2/c1-19(2,3)22-18(21)12-10-14-9-11-16(17(20)13-14)15-7-5-4-6-8-15/h4-13H,20H2,1-3H3
InChIKeyKSCWREWXHULTNS-UHFFFAOYSA-N
MW295.38 g/mol
LogP4.29
Rot. Bonds3

About tert-butyl 3-(3-amino-4-phenylphenyl)prop-2-enoate

tert-butyl 3-(3-amino-4-phenylphenyl)prop-2-enoate (PubChem CID 66597716) has the molecular formula C19H21NO2 and a molecular weight of 295.38 g/mol. Its IUPAC name is tert-butyl 3-(3-amino-4-phenylphenyl)prop-2-enoate.

Molecular Properties

Compound Nametert-butyl 3-(3-amino-4-phenylphenyl)prop-2-enoate
PubChem CID66597716
Molecular FormulaC19H21NO2
Molecular Weight295.38 g/mol
Exact Mass295.16
IUPAC Nametert-butyl 3-(3-amino-4-phenylphenyl)prop-2-enoate
SMILESCC(C)(C)OC(=O)C=Cc1ccc(-c2ccccc2)c(N)c1
InChIInChI=1S/C19H21NO2/c1-19(2,3)22-18(21)12-10-14-9-11-16(17(20)13-14)15-7-5-4-6-8-15/h4-13H,20H2,1-3H3
InChIKeyKSCWREWXHULTNS-UHFFFAOYSA-N
XLogP4.29
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.38
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (E)-3-(3-amino-4-chlorophenyl)prop-2-enoate
CID 89141548
tert-butyl (E)-3-(3-amino-4-methoxyphenyl)prop-2-enoate
CID 42640186
tert-butyl 3-[4-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]prop-2-enoate
CID 68895336
tert-butyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 44571369
tert-butyl 3-[3-[(1-methylpiperidin-4-yl)oxycarbonylamino]-4-phenylphenyl]prop-2-enoate
CID 77227698
tert-butyl (E)-3-[4-(hydroxymethyl)phenyl]prop-2-enoate
CID 101415549
methyl 4-[2-methoxy-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]benzoate
CID 53423752
tert-butyl (E)-3-(4-methylphenyl)prop-2-enoate
CID 11458639
tert-butyl 3-(4-formylphenyl)prop-2-enoate
CID 54147604
tert-butyl (E)-3-(9H-carbazol-3-yl)prop-2-enoate
CID 11551058
tert-butyl (2E,4E)-3-methyl-5-phenylpenta-2,4-dienoate
CID 134982649
tert-butyl 3-[4-(4-hydroxyphenyl)phenyl]prop-2-enoate
CID 151965214

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(3-amino-4-phenylphenyl)prop-2-enoate?
The IUPAC name of tert-butyl 3-(3-amino-4-phenylphenyl)prop-2-enoate (CID 66597716) is tert-butyl 3-(3-amino-4-phenylphenyl)prop-2-enoate.
What is the SMILES notation for tert-butyl 3-(3-amino-4-phenylphenyl)prop-2-enoate?
The canonical SMILES for tert-butyl 3-(3-amino-4-phenylphenyl)prop-2-enoate is CC(C)(C)OC(=O)C=Cc1ccc(-c2ccccc2)c(N)c1.
What is the InChIKey of tert-butyl 3-(3-amino-4-phenylphenyl)prop-2-enoate?
The InChIKey is KSCWREWXHULTNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO2/c1-19(2,3)22-18(21)12-10-14-9-11-16(17(20)13-14)15-7-5-4-6-8-15/h4-13H,20H2,1-3H3.
What are the key properties of tert-butyl 3-(3-amino-4-phenylphenyl)prop-2-enoate?
tert-butyl 3-(3-amino-4-phenylphenyl)prop-2-enoate has a molecular weight of 295.38 g/mol, XLogP of 4.29, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(3-amino-4-phenylphenyl)prop-2-enoate is sourced from PubChem (CID 66597716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).