3-amino-N-[(1S)-1-(3-bromophenyl)ethyl]-4-methylbenzamide

C16H17BrN2O — CID 81376337

IUPAC3-amino-N-[(1S)-1-(3-bromophenyl)ethyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)N[C@@H](C)c2cccc(Br)c2)cc1N
InChIInChI=1S/C16H17BrN2O/c1-10-6-7-13(9-15(10)18)16(20)19-11(2)12-4-3-5-14(17)8-12/h3-9,11H,18H2,1-2H3,(H,19,20)/t11-/m0/s1
InChIKeyQDAAIIAIHUPEFE-NSHDSACASA-N
MW333.23 g/mol
LogP3.83
Rot. Bonds3

About 3-amino-N-[(1S)-1-(3-bromophenyl)ethyl]-4-methylbenzamide

3-amino-N-[(1S)-1-(3-bromophenyl)ethyl]-4-methylbenzamide (PubChem CID 81376337) has the molecular formula C16H17BrN2O and a molecular weight of 333.23 g/mol. Its IUPAC name is 3-amino-N-[(1S)-1-(3-bromophenyl)ethyl]-4-methylbenzamide.

Molecular Properties

Compound Name3-amino-N-[(1S)-1-(3-bromophenyl)ethyl]-4-methylbenzamide
PubChem CID81376337
Molecular FormulaC16H17BrN2O
Molecular Weight333.23 g/mol
Exact Mass332.05
IUPAC Name3-amino-N-[(1S)-1-(3-bromophenyl)ethyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)N[C@@H](C)c2cccc(Br)c2)cc1N
InChIInChI=1S/C16H17BrN2O/c1-10-6-7-13(9-15(10)18)16(20)19-11(2)12-4-3-5-14(17)8-12/h3-9,11H,18H2,1-2H3,(H,19,20)/t11-/m0/s1
InChIKeyQDAAIIAIHUPEFE-NSHDSACASA-N
XLogP3.83
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.23
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-amino-N-[1-(3-bromophenyl)ethyl]-3-methylbenzamide
CID 43699110
3-amino-N-[(1S)-1-(3-fluorophenyl)ethyl]-4-methylbenzamide
CID 81366044
N-[1-(3-aminophenyl)ethyl]-3-bromobenzamide
CID 43297641
4-amino-3-methyl-N-[(1R)-1-(3-methylphenyl)ethyl]benzamide
CID 81361437
4-bromo-N-[1-(3-bromophenyl)ethyl]-3-hydroxybenzamide
CID 103830500
2-amino-N-[1-(3-bromophenyl)ethyl]benzamide
CID 61021681
4-amino-N-[(1S)-1-(3-chlorophenyl)ethyl]-3-methylbenzamide
CID 81371582
2-amino-4-bromo-N-[(1S)-1-(3-bromophenyl)ethyl]benzamide
CID 81376479
N-[1-(3-bromophenyl)ethyl]-3-iodobenzamide
CID 63531674
4-amino-3-bromo-N-[(1S)-1-(3-methylphenyl)ethyl]benzamide
CID 81360914
4-(bromomethyl)-N-[(1S)-1-(3-bromophenyl)ethyl]benzamide
CID 102851910
3-bromo-N-[1-(3-bromophenyl)ethyl]-4-methoxybenzamide
CID 46585346

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[(1S)-1-(3-bromophenyl)ethyl]-4-methylbenzamide?
The IUPAC name of 3-amino-N-[(1S)-1-(3-bromophenyl)ethyl]-4-methylbenzamide (CID 81376337) is 3-amino-N-[(1S)-1-(3-bromophenyl)ethyl]-4-methylbenzamide.
What is the SMILES notation for 3-amino-N-[(1S)-1-(3-bromophenyl)ethyl]-4-methylbenzamide?
The canonical SMILES for 3-amino-N-[(1S)-1-(3-bromophenyl)ethyl]-4-methylbenzamide is Cc1ccc(C(=O)N[C@@H](C)c2cccc(Br)c2)cc1N.
What is the InChIKey of 3-amino-N-[(1S)-1-(3-bromophenyl)ethyl]-4-methylbenzamide?
The InChIKey is QDAAIIAIHUPEFE-NSHDSACASA-N. The full InChI is InChI=1S/C16H17BrN2O/c1-10-6-7-13(9-15(10)18)16(20)19-11(2)12-4-3-5-14(17)8-12/h3-9,11H,18H2,1-2H3,(H,19,20)/t11-/m0/s1.
What are the key properties of 3-amino-N-[(1S)-1-(3-bromophenyl)ethyl]-4-methylbenzamide?
3-amino-N-[(1S)-1-(3-bromophenyl)ethyl]-4-methylbenzamide has a molecular weight of 333.23 g/mol, XLogP of 3.83, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[(1S)-1-(3-bromophenyl)ethyl]-4-methylbenzamide is sourced from PubChem (CID 81376337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).