(E)-3-[4-amino-3-[(3-tert-butylphenyl)iminomethyl]phenyl]prop-2-enoic acid

C20H22N2O2 — CID 172609578

IUPAC(E)-3-[4-amino-3-[(3-tert-butylphenyl)iminomethyl]phenyl]prop-2-enoic acid
SMILESCC(C)(C)c1cccc(/N=C/c2cc(/C=C/C(=O)O)ccc2N)c1
InChIInChI=1S/C20H22N2O2/c1-20(2,3)16-5-4-6-17(12-16)22-13-15-11-14(7-9-18(15)21)8-10-19(23)24/h4-13H,21H2,1-3H3,(H,23,24)/b10-8+,22-13+
InChIKeyFNQOHQIFJIWYPE-YLIBAXIESA-N
MW322.41 g/mol
LogP4.41
Rot. Bonds4

About (E)-3-[4-amino-3-[(3-tert-butylphenyl)iminomethyl]phenyl]prop-2-enoic acid

(E)-3-[4-amino-3-[(3-tert-butylphenyl)iminomethyl]phenyl]prop-2-enoic acid (PubChem CID 172609578) has the molecular formula C20H22N2O2 and a molecular weight of 322.41 g/mol. Its IUPAC name is (E)-3-[4-amino-3-[(3-tert-butylphenyl)iminomethyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-amino-3-[(3-tert-butylphenyl)iminomethyl]phenyl]prop-2-enoic acid
PubChem CID172609578
Molecular FormulaC20H22N2O2
Molecular Weight322.41 g/mol
Exact Mass322.17
IUPAC Name(E)-3-[4-amino-3-[(3-tert-butylphenyl)iminomethyl]phenyl]prop-2-enoic acid
SMILESCC(C)(C)c1cccc(/N=C/c2cc(/C=C/C(=O)O)ccc2N)c1
InChIInChI=1S/C20H22N2O2/c1-20(2,3)16-5-4-6-17(12-16)22-13-15-11-14(7-9-18(15)21)8-10-19(23)24/h4-13H,21H2,1-3H3,(H,23,24)/b10-8+,22-13+
InChIKeyFNQOHQIFJIWYPE-YLIBAXIESA-N
XLogP4.41
TPSA75.68 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.41
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-[3-[(4-fluorophenyl)methylideneamino]phenyl]prop-2-enoic acid
CID 4667632
(E)-3-[4-[2-(3-tert-butylphenyl)-2-oxoethyl]phenyl]prop-2-enoic acid
CID 155329348
4-[(E)-3-(3-tert-butylphenyl)-3-oxoprop-1-enyl]benzoic acid
CID 14523637
1-[3-[[4-[(3-acetylphenyl)iminomethyl]phenyl]methylideneamino]phenyl]ethanone
CID 1272171
4-methyl-2-(phenyliminomethyl)aniline
CID 139726369
3-[3-[3-[3-(hydrazinylmethylideneamino)phenyl]prop-2-enoyl]phenyl]prop-2-enoic acid
CID 70112774
(E)-3-(3-amino-4-propan-2-ylphenyl)prop-2-enoic acid
CID 23037284
acetic acid;3-(3,4-dihydroxyphenyl)prop-2-enoic acid
CID 159549195
3-(9,9-dimethylfluoren-2-yl)prop-2-enoic acid
CID 169461084
(Z)-3-(6-amino-3-pyridinyl)prop-2-enoic acid
CID 95473874
3-(3-prop-1-en-2-ylphenyl)prop-2-enoic acid
CID 154271010
3-(2-bromo-4-tert-butylphenyl)prop-2-enoic acid
CID 68870467

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-amino-3-[(3-tert-butylphenyl)iminomethyl]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-amino-3-[(3-tert-butylphenyl)iminomethyl]phenyl]prop-2-enoic acid (CID 172609578) is (E)-3-[4-amino-3-[(3-tert-butylphenyl)iminomethyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-amino-3-[(3-tert-butylphenyl)iminomethyl]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-amino-3-[(3-tert-butylphenyl)iminomethyl]phenyl]prop-2-enoic acid is CC(C)(C)c1cccc(/N=C/c2cc(/C=C/C(=O)O)ccc2N)c1.
What is the InChIKey of (E)-3-[4-amino-3-[(3-tert-butylphenyl)iminomethyl]phenyl]prop-2-enoic acid?
The InChIKey is FNQOHQIFJIWYPE-YLIBAXIESA-N. The full InChI is InChI=1S/C20H22N2O2/c1-20(2,3)16-5-4-6-17(12-16)22-13-15-11-14(7-9-18(15)21)8-10-19(23)24/h4-13H,21H2,1-3H3,(H,23,24)/b10-8+,22-13+.
What are the key properties of (E)-3-[4-amino-3-[(3-tert-butylphenyl)iminomethyl]phenyl]prop-2-enoic acid?
(E)-3-[4-amino-3-[(3-tert-butylphenyl)iminomethyl]phenyl]prop-2-enoic acid has a molecular weight of 322.41 g/mol, XLogP of 4.41, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-amino-3-[(3-tert-butylphenyl)iminomethyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 172609578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).