N-[(1S)-1-(2-bromophenyl)ethyl]-4-(methylamino)-3-nitrobenzamide

C16H16BrN3O3 — CID 9150181

IUPACN-[(1S)-1-(2-bromophenyl)ethyl]-4-(methylamino)-3-nitrobenzamide
SMILESCNc1ccc(C(=O)N[C@@H](C)c2ccccc2Br)cc1[N+](=O)[O-]
InChIInChI=1S/C16H16BrN3O3/c1-10(12-5-3-4-6-13(12)17)19-16(21)11-7-8-14(18-2)15(9-11)20(22)23/h3-10,18H,1-2H3,(H,19,21)/t10-/m0/s1
InChIKeyYPBUZOUGEUNMGI-JTQLQIEISA-N
MW378.23 g/mol
LogP3.89
Rot. Bonds5

About N-[(1S)-1-(2-bromophenyl)ethyl]-4-(methylamino)-3-nitrobenzamide

N-[(1S)-1-(2-bromophenyl)ethyl]-4-(methylamino)-3-nitrobenzamide (PubChem CID 9150181) has the molecular formula C16H16BrN3O3 and a molecular weight of 378.23 g/mol. Its IUPAC name is N-[(1S)-1-(2-bromophenyl)ethyl]-4-(methylamino)-3-nitrobenzamide.

Molecular Properties

Compound NameN-[(1S)-1-(2-bromophenyl)ethyl]-4-(methylamino)-3-nitrobenzamide
PubChem CID9150181
Molecular FormulaC16H16BrN3O3
Molecular Weight378.23 g/mol
Exact Mass377.04
IUPAC NameN-[(1S)-1-(2-bromophenyl)ethyl]-4-(methylamino)-3-nitrobenzamide
SMILESCNc1ccc(C(=O)N[C@@H](C)c2ccccc2Br)cc1[N+](=O)[O-]
InChIInChI=1S/C16H16BrN3O3/c1-10(12-5-3-4-6-13(12)17)19-16(21)11-7-8-14(18-2)15(9-11)20(22)23/h3-10,18H,1-2H3,(H,19,21)/t10-/m0/s1
InChIKeyYPBUZOUGEUNMGI-JTQLQIEISA-N
XLogP3.89
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.23
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(1R)-1-(2-bromophenyl)ethyl]-4-ethoxy-3-nitrobenzamide
CID 9392488
N-[(1S)-1-(2-methoxy-5-methylphenyl)ethyl]-4-(methylamino)-3-nitrobenzamide
CID 9263243
4-bromo-N-[1-(2-methoxyphenyl)ethyl]-3-nitrobenzamide
CID 51144585
4-methyl-N-[1-(2-methylphenyl)ethyl]-3-nitrobenzamide
CID 112762357
N-[(1R)-1-(2-bromophenyl)ethyl]-4-chloro-2-nitrobenzamide
CID 9220064
4-bromo-N-[1-(2-bromophenyl)ethyl]benzamide
CID 55027225
N-[1-(2-bromophenyl)ethyl]-2-(methylamino)benzamide
CID 60706338
4-bromo-N-[(1S)-1-(furan-2-yl)ethyl]-3-nitrobenzamide
CID 9482035
4-amino-N-[(1S)-1-(2-bromophenyl)ethyl]-3-chlorobenzamide
CID 81396694
4-amino-N-[1-(2-bromophenyl)ethyl]-3-fluorobenzamide
CID 62680240
N-[(1S)-1-(2-bromophenyl)ethyl]-3,5-difluorobenzamide
CID 8759706
3-nitro-N-(1-pyridin-2-ylethyl)-4-(1-pyridin-2-ylethylamino)benzamide
CID 55996168

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(2-bromophenyl)ethyl]-4-(methylamino)-3-nitrobenzamide?
The IUPAC name of N-[(1S)-1-(2-bromophenyl)ethyl]-4-(methylamino)-3-nitrobenzamide (CID 9150181) is N-[(1S)-1-(2-bromophenyl)ethyl]-4-(methylamino)-3-nitrobenzamide.
What is the SMILES notation for N-[(1S)-1-(2-bromophenyl)ethyl]-4-(methylamino)-3-nitrobenzamide?
The canonical SMILES for N-[(1S)-1-(2-bromophenyl)ethyl]-4-(methylamino)-3-nitrobenzamide is CNc1ccc(C(=O)N[C@@H](C)c2ccccc2Br)cc1[N+](=O)[O-].
What is the InChIKey of N-[(1S)-1-(2-bromophenyl)ethyl]-4-(methylamino)-3-nitrobenzamide?
The InChIKey is YPBUZOUGEUNMGI-JTQLQIEISA-N. The full InChI is InChI=1S/C16H16BrN3O3/c1-10(12-5-3-4-6-13(12)17)19-16(21)11-7-8-14(18-2)15(9-11)20(22)23/h3-10,18H,1-2H3,(H,19,21)/t10-/m0/s1.
What are the key properties of N-[(1S)-1-(2-bromophenyl)ethyl]-4-(methylamino)-3-nitrobenzamide?
N-[(1S)-1-(2-bromophenyl)ethyl]-4-(methylamino)-3-nitrobenzamide has a molecular weight of 378.23 g/mol, XLogP of 3.89, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(2-bromophenyl)ethyl]-4-(methylamino)-3-nitrobenzamide is sourced from PubChem (CID 9150181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).