N-[2-(3-bromoanilino)ethyl]-2-methoxypropanamide

C12H17BrN2O2 — CID 75499410

IUPACN-[2-(3-bromoanilino)ethyl]-2-methoxypropanamide
SMILESCOC(C)C(=O)NCCNc1cccc(Br)c1
InChIInChI=1S/C12H17BrN2O2/c1-9(17-2)12(16)15-7-6-14-11-5-3-4-10(13)8-11/h3-5,8-9,14H,6-7H2,1-2H3,(H,15,16)
InChIKeyXDRRAVQVSHXEQZ-UHFFFAOYSA-N
MW301.18 g/mol
LogP2.01
Rot. Bonds6

About N-[2-(3-bromoanilino)ethyl]-2-methoxypropanamide

N-[2-(3-bromoanilino)ethyl]-2-methoxypropanamide (PubChem CID 75499410) has the molecular formula C12H17BrN2O2 and a molecular weight of 301.18 g/mol. Its IUPAC name is N-[2-(3-bromoanilino)ethyl]-2-methoxypropanamide.

Molecular Properties

Compound NameN-[2-(3-bromoanilino)ethyl]-2-methoxypropanamide
PubChem CID75499410
Molecular FormulaC12H17BrN2O2
Molecular Weight301.18 g/mol
Exact Mass300.05
IUPAC NameN-[2-(3-bromoanilino)ethyl]-2-methoxypropanamide
SMILESCOC(C)C(=O)NCCNc1cccc(Br)c1
InChIInChI=1S/C12H17BrN2O2/c1-9(17-2)12(16)15-7-6-14-11-5-3-4-10(13)8-11/h3-5,8-9,14H,6-7H2,1-2H3,(H,15,16)
InChIKeyXDRRAVQVSHXEQZ-UHFFFAOYSA-N
XLogP2.01
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.18
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(3-bromoanilino)ethyl]-2-hydroxypropanamide
CID 75483837
methyl 3-(3-bromoanilino)-2-methylpropanoate
CID 43538528
3-(3-bromoanilino)-N-methylpropanamide
CID 62324388
N'-(3-bromophenyl)-N-(2,2-dimethoxyethyl)propane-1,3-diamine
CID 174301576
(2R)-N-(3-bromophenyl)-2-methylbutanamide
CID 670010
N'-(3-bromophenyl)-N-(2-methylpropyl)oxamide
CID 2248971
ethyl 4-(3-bromoanilino)butanoate
CID 67442615
2-(3-bromoanilino)-3,3-dimethoxy-2-methylpropanamide
CID 66165349
N-(3-bromophenyl)-2-hydroxypropanamide
CID 82130318
(2S)-2-(3-bromoanilino)-N-(2-methylpropyl)propanamide
CID 28840479
N-[2-(3-butan-2-yloxyanilino)ethyl]acetamide
CID 107529384
methyl 4-[(3-bromoanilino)methyl]bicyclo[2.2.2]octane-1-carboxylate
CID 154683004

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-bromoanilino)ethyl]-2-methoxypropanamide?
The IUPAC name of N-[2-(3-bromoanilino)ethyl]-2-methoxypropanamide (CID 75499410) is N-[2-(3-bromoanilino)ethyl]-2-methoxypropanamide.
What is the SMILES notation for N-[2-(3-bromoanilino)ethyl]-2-methoxypropanamide?
The canonical SMILES for N-[2-(3-bromoanilino)ethyl]-2-methoxypropanamide is COC(C)C(=O)NCCNc1cccc(Br)c1.
What is the InChIKey of N-[2-(3-bromoanilino)ethyl]-2-methoxypropanamide?
The InChIKey is XDRRAVQVSHXEQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrN2O2/c1-9(17-2)12(16)15-7-6-14-11-5-3-4-10(13)8-11/h3-5,8-9,14H,6-7H2,1-2H3,(H,15,16).
What are the key properties of N-[2-(3-bromoanilino)ethyl]-2-methoxypropanamide?
N-[2-(3-bromoanilino)ethyl]-2-methoxypropanamide has a molecular weight of 301.18 g/mol, XLogP of 2.01, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-bromoanilino)ethyl]-2-methoxypropanamide is sourced from PubChem (CID 75499410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).