3-(4-bromophenyl)-N-(2-methyl-6-propan-2-ylphenyl)prop-2-enamide

C19H20BrNO — CID 1001648

IUPAC3-(4-bromophenyl)-N-(2-methyl-6-propan-2-ylphenyl)prop-2-enamide
SMILESCc1cccc(C(C)C)c1NC(=O)C=Cc1ccc(Br)cc1
InChIInChI=1S/C19H20BrNO/c1-13(2)17-6-4-5-14(3)19(17)21-18(22)12-9-15-7-10-16(20)11-8-15/h4-13H,1-3H3,(H,21,22)
InChIKeyPFODYJQYAIWCPD-UHFFFAOYSA-N
MW358.28 g/mol
LogP5.53
Rot. Bonds4

About 3-(4-bromophenyl)-N-(2-methyl-6-propan-2-ylphenyl)prop-2-enamide

3-(4-bromophenyl)-N-(2-methyl-6-propan-2-ylphenyl)prop-2-enamide (PubChem CID 1001648) has the molecular formula C19H20BrNO and a molecular weight of 358.28 g/mol. Its IUPAC name is 3-(4-bromophenyl)-N-(2-methyl-6-propan-2-ylphenyl)prop-2-enamide.

Molecular Properties

Compound Name3-(4-bromophenyl)-N-(2-methyl-6-propan-2-ylphenyl)prop-2-enamide
PubChem CID1001648
Molecular FormulaC19H20BrNO
Molecular Weight358.28 g/mol
Exact Mass357.07
IUPAC Name3-(4-bromophenyl)-N-(2-methyl-6-propan-2-ylphenyl)prop-2-enamide
SMILESCc1cccc(C(C)C)c1NC(=O)C=Cc1ccc(Br)cc1
InChIInChI=1S/C19H20BrNO/c1-13(2)17-6-4-5-14(3)19(17)21-18(22)12-9-15-7-10-16(20)11-8-15/h4-13H,1-3H3,(H,21,22)
InChIKeyPFODYJQYAIWCPD-UHFFFAOYSA-N
XLogP5.53
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.28
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-(2-methyl-6-propan-2-ylphenyl)-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 1352164
[2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] (E)-3-(4-bromophenyl)prop-2-enoate
CID 7971932
(E)-3-(3-chlorophenyl)-N-(2-methyl-6-propan-2-ylphenyl)prop-2-enamide
CID 897743
4-(2-methyl-6-propan-2-ylanilino)-4-oxobut-2-enoic acid
CID 1415900
(Z)-3-(1,3-benzodioxol-5-yl)-N-(2-methyl-6-propan-2-ylphenyl)prop-2-enamide
CID 2169632
4-(2-methyl-6-propan-2-ylanilino)-4-oxobut-2-enoate
CID 5085766
(E)-3-(4-bromophenyl)-N-(2,4,6-trimethylphenyl)prop-2-enamide
CID 896371
N-(2-methyl-6-propan-2-ylphenyl)acetamide
CID 729062
(E)-3-(2-methoxy-5-methylphenyl)-N-(2-methyl-6-propan-2-ylphenyl)prop-2-enamide
CID 9192417
(E)-N-[2,6-di(propan-2-yl)phenyl]-3-(3-fluorophenyl)prop-2-enamide
CID 8779107
(E)-N-(2,6-dimethylphenyl)-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 26894403
N-(2-methylphenyl)-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 4667675

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)-N-(2-methyl-6-propan-2-ylphenyl)prop-2-enamide?
The IUPAC name of 3-(4-bromophenyl)-N-(2-methyl-6-propan-2-ylphenyl)prop-2-enamide (CID 1001648) is 3-(4-bromophenyl)-N-(2-methyl-6-propan-2-ylphenyl)prop-2-enamide.
What is the SMILES notation for 3-(4-bromophenyl)-N-(2-methyl-6-propan-2-ylphenyl)prop-2-enamide?
The canonical SMILES for 3-(4-bromophenyl)-N-(2-methyl-6-propan-2-ylphenyl)prop-2-enamide is Cc1cccc(C(C)C)c1NC(=O)C=Cc1ccc(Br)cc1.
What is the InChIKey of 3-(4-bromophenyl)-N-(2-methyl-6-propan-2-ylphenyl)prop-2-enamide?
The InChIKey is PFODYJQYAIWCPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20BrNO/c1-13(2)17-6-4-5-14(3)19(17)21-18(22)12-9-15-7-10-16(20)11-8-15/h4-13H,1-3H3,(H,21,22).
What are the key properties of 3-(4-bromophenyl)-N-(2-methyl-6-propan-2-ylphenyl)prop-2-enamide?
3-(4-bromophenyl)-N-(2-methyl-6-propan-2-ylphenyl)prop-2-enamide has a molecular weight of 358.28 g/mol, XLogP of 5.53, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenyl)-N-(2-methyl-6-propan-2-ylphenyl)prop-2-enamide is sourced from PubChem (CID 1001648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).