4-(3-bromophenyl)-4-phenylbut-3-en-2-amine;but-2-enedioic acid

C20H20BrNO4 — CID 70545469

IUPAC4-(3-bromophenyl)-4-phenylbut-3-en-2-amine;but-2-enedioic acid
SMILESCC(N)C=C(c1ccccc1)c1cccc(Br)c1.O=C(O)C=CC(=O)O
InChIInChI=1S/C16H16BrN.C4H4O4/c1-12(18)10-16(13-6-3-2-4-7-13)14-8-5-9-15(17)11-14;5-3(6)1-2-4(7)8/h2-12H,18H2,1H3;1-2H,(H,5,6)(H,7,8)
InChIKeyRNWFTPRJVWQZLC-UHFFFAOYSA-N
MW418.29 g/mol
LogP3.94
Rot. Bonds5

About 4-(3-bromophenyl)-4-phenylbut-3-en-2-amine;but-2-enedioic acid

4-(3-bromophenyl)-4-phenylbut-3-en-2-amine;but-2-enedioic acid (PubChem CID 70545469) has the molecular formula C20H20BrNO4 and a molecular weight of 418.29 g/mol. Its IUPAC name is 4-(3-bromophenyl)-4-phenylbut-3-en-2-amine;but-2-enedioic acid.

Molecular Properties

Compound Name4-(3-bromophenyl)-4-phenylbut-3-en-2-amine;but-2-enedioic acid
PubChem CID70545469
Molecular FormulaC20H20BrNO4
Molecular Weight418.29 g/mol
Exact Mass417.06
IUPAC Name4-(3-bromophenyl)-4-phenylbut-3-en-2-amine;but-2-enedioic acid
SMILESCC(N)C=C(c1ccccc1)c1cccc(Br)c1.O=C(O)C=CC(=O)O
InChIInChI=1S/C16H16BrN.C4H4O4/c1-12(18)10-16(13-6-3-2-4-7-13)14-8-5-9-15(17)11-14;5-3(6)1-2-4(7)8/h2-12H,18H2,1H3;1-2H,(H,5,6)(H,7,8)
InChIKeyRNWFTPRJVWQZLC-UHFFFAOYSA-N
XLogP3.94
TPSA100.62 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.29
LogP ≤ 53.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-amino-1-(3-bromophenyl)butan-1-one
CID 81462573
3-bromobenzoic acid;ethane
CID 143530590
4-(3-bromophenyl)-2,3-dimethyl-4-oxobutanoic acid
CID 79413670
2-aminopropanoic acid;bromobenzene
CID 174728790
ethyl (Z)-3-(3-methylphenyl)-3-phenylprop-2-enoate
CID 11414453
benzyl N-[(2S)-1-(3-bromophenyl)-1-oxopropan-2-yl]carbamate
CID 139886120
1-(6-bromo-3-ethylindazol-1-yl)propan-2-amine;but-2-enedioic acid
CID 70186161
N-benzoyl-3-bromobenzamide
CID 118577200
N'-[(Z)-3-(3-bromophenyl)-3-oxoprop-1-enyl]benzohydrazide
CID 5369633
3-(3-bromophenyl)-2-methyl-3-oxopropanoic acid;propanoic acid
CID 174490761
3-bromo-N-[3-(tert-butylamino)propyl]benzamide;(Z)-but-2-enedioic acid
CID 91885494
(E)-but-2-enedioic acid;1-phenylpropan-1-one
CID 172758330

Frequently Asked Questions

What is the IUPAC name of 4-(3-bromophenyl)-4-phenylbut-3-en-2-amine;but-2-enedioic acid?
The IUPAC name of 4-(3-bromophenyl)-4-phenylbut-3-en-2-amine;but-2-enedioic acid (CID 70545469) is 4-(3-bromophenyl)-4-phenylbut-3-en-2-amine;but-2-enedioic acid.
What is the SMILES notation for 4-(3-bromophenyl)-4-phenylbut-3-en-2-amine;but-2-enedioic acid?
The canonical SMILES for 4-(3-bromophenyl)-4-phenylbut-3-en-2-amine;but-2-enedioic acid is CC(N)C=C(c1ccccc1)c1cccc(Br)c1.O=C(O)C=CC(=O)O.
What is the InChIKey of 4-(3-bromophenyl)-4-phenylbut-3-en-2-amine;but-2-enedioic acid?
The InChIKey is RNWFTPRJVWQZLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrN.C4H4O4/c1-12(18)10-16(13-6-3-2-4-7-13)14-8-5-9-15(17)11-14;5-3(6)1-2-4(7)8/h2-12H,18H2,1H3;1-2H,(H,5,6)(H,7,8).
What are the key properties of 4-(3-bromophenyl)-4-phenylbut-3-en-2-amine;but-2-enedioic acid?
4-(3-bromophenyl)-4-phenylbut-3-en-2-amine;but-2-enedioic acid has a molecular weight of 418.29 g/mol, XLogP of 3.94, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-bromophenyl)-4-phenylbut-3-en-2-amine;but-2-enedioic acid is sourced from PubChem (CID 70545469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).