3-(2-bromo-4-methylphenyl)-N-[(3-methyloxetan-3-yl)methyl]prop-2-enamide

C15H18BrNO2 — CID 78957059

IUPAC3-(2-bromo-4-methylphenyl)-N-[(3-methyloxetan-3-yl)methyl]prop-2-enamide
SMILESCc1ccc(C=CC(=O)NCC2(C)COC2)c(Br)c1
InChIInChI=1S/C15H18BrNO2/c1-11-3-4-12(13(16)7-11)5-6-14(18)17-8-15(2)9-19-10-15/h3-7H,8-10H2,1-2H3,(H,17,18)
InChIKeyMKBJGEAKVPWZJT-UHFFFAOYSA-N
MW324.22 g/mol
LogP2.92
Rot. Bonds4

About 3-(2-bromo-4-methylphenyl)-N-[(3-methyloxetan-3-yl)methyl]prop-2-enamide

3-(2-bromo-4-methylphenyl)-N-[(3-methyloxetan-3-yl)methyl]prop-2-enamide (PubChem CID 78957059) has the molecular formula C15H18BrNO2 and a molecular weight of 324.22 g/mol. Its IUPAC name is 3-(2-bromo-4-methylphenyl)-N-[(3-methyloxetan-3-yl)methyl]prop-2-enamide.

Molecular Properties

Compound Name3-(2-bromo-4-methylphenyl)-N-[(3-methyloxetan-3-yl)methyl]prop-2-enamide
PubChem CID78957059
Molecular FormulaC15H18BrNO2
Molecular Weight324.22 g/mol
Exact Mass323.05
IUPAC Name3-(2-bromo-4-methylphenyl)-N-[(3-methyloxetan-3-yl)methyl]prop-2-enamide
SMILESCc1ccc(C=CC(=O)NCC2(C)COC2)c(Br)c1
InChIInChI=1S/C15H18BrNO2/c1-11-3-4-12(13(16)7-11)5-6-14(18)17-8-15(2)9-19-10-15/h3-7H,8-10H2,1-2H3,(H,17,18)
InChIKeyMKBJGEAKVPWZJT-UHFFFAOYSA-N
XLogP2.92
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.22
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[[(E)-3-(2-bromo-4-methylphenyl)prop-2-enoyl]amino]butanoic acid
CID 43239299
3-(4-ethylphenyl)-N-[(3-methyloxetan-3-yl)methyl]prop-2-enamide
CID 78956577
(E)-3-(2,4-dimethylphenyl)-N-[(3-hydroxyoxolan-3-yl)methyl]prop-2-enamide
CID 103849225
3-[[(E)-3-(2-bromo-4-methylphenyl)prop-2-enoyl]amino]-2-hydroxypropanamide
CID 106164334
N-[(3-methyloxetan-3-yl)methyl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide
CID 78957051
4-[3-(2-bromo-4-methylphenyl)prop-2-enoylamino]-3-hydroxy-3-methylbutanoic acid
CID 77111000
3-(2-bromo-4-methylphenyl)-N-(2-hydroxy-3-methoxypropyl)prop-2-enamide
CID 77024335
3-[3-(2-bromo-4-methylphenyl)prop-2-enoylamino]-3-methylbutanoic acid
CID 77058340
(E)-3-(2-bromo-4-methylphenyl)prop-2-enoate
CID 2517833
(2R)-2-[[(E)-3-(2-bromo-4-methylphenyl)prop-2-enoyl]amino]propanoic acid
CID 54991128
(2R)-2-[[(E)-3-(2-bromo-4-methylphenyl)prop-2-enoyl]amino]-3-hydroxypropanoic acid
CID 80750973
(E)-3-(2-bromo-4-methylphenyl)-N-[2-(1H-imidazol-2-yl)ethyl]prop-2-enamide
CID 115668397

Frequently Asked Questions

What is the IUPAC name of 3-(2-bromo-4-methylphenyl)-N-[(3-methyloxetan-3-yl)methyl]prop-2-enamide?
The IUPAC name of 3-(2-bromo-4-methylphenyl)-N-[(3-methyloxetan-3-yl)methyl]prop-2-enamide (CID 78957059) is 3-(2-bromo-4-methylphenyl)-N-[(3-methyloxetan-3-yl)methyl]prop-2-enamide.
What is the SMILES notation for 3-(2-bromo-4-methylphenyl)-N-[(3-methyloxetan-3-yl)methyl]prop-2-enamide?
The canonical SMILES for 3-(2-bromo-4-methylphenyl)-N-[(3-methyloxetan-3-yl)methyl]prop-2-enamide is Cc1ccc(C=CC(=O)NCC2(C)COC2)c(Br)c1.
What is the InChIKey of 3-(2-bromo-4-methylphenyl)-N-[(3-methyloxetan-3-yl)methyl]prop-2-enamide?
The InChIKey is MKBJGEAKVPWZJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrNO2/c1-11-3-4-12(13(16)7-11)5-6-14(18)17-8-15(2)9-19-10-15/h3-7H,8-10H2,1-2H3,(H,17,18).
What are the key properties of 3-(2-bromo-4-methylphenyl)-N-[(3-methyloxetan-3-yl)methyl]prop-2-enamide?
3-(2-bromo-4-methylphenyl)-N-[(3-methyloxetan-3-yl)methyl]prop-2-enamide has a molecular weight of 324.22 g/mol, XLogP of 2.92, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromo-4-methylphenyl)-N-[(3-methyloxetan-3-yl)methyl]prop-2-enamide is sourced from PubChem (CID 78957059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).