N-(1-bromopropan-2-yl)-N,2,3-trimethylbenzamide

C13H18BrNO — CID 104556144

IUPACN-(1-bromopropan-2-yl)-N,2,3-trimethylbenzamide
SMILESCc1cccc(C(=O)N(C)C(C)CBr)c1C
InChIInChI=1S/C13H18BrNO/c1-9-6-5-7-12(11(9)3)13(16)15(4)10(2)8-14/h5-7,10H,8H2,1-4H3
InChIKeyLFXRJAYXUVAPAX-UHFFFAOYSA-N
MW284.20 g/mol
LogP3.16
Rot. Bonds3

About N-(1-bromopropan-2-yl)-N,2,3-trimethylbenzamide

N-(1-bromopropan-2-yl)-N,2,3-trimethylbenzamide (PubChem CID 104556144) has the molecular formula C13H18BrNO and a molecular weight of 284.20 g/mol. Its IUPAC name is N-(1-bromopropan-2-yl)-N,2,3-trimethylbenzamide.

Molecular Properties

Compound NameN-(1-bromopropan-2-yl)-N,2,3-trimethylbenzamide
PubChem CID104556144
Molecular FormulaC13H18BrNO
Molecular Weight284.20 g/mol
Exact Mass283.06
IUPAC NameN-(1-bromopropan-2-yl)-N,2,3-trimethylbenzamide
SMILESCc1cccc(C(=O)N(C)C(C)CBr)c1C
InChIInChI=1S/C13H18BrNO/c1-9-6-5-7-12(11(9)3)13(16)15(4)10(2)8-14/h5-7,10H,8H2,1-4H3
InChIKeyLFXRJAYXUVAPAX-UHFFFAOYSA-N
XLogP3.16
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.20
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-N-(1-bromopropan-2-yl)-N,3-dimethylbenzamide
CID 107984024
N-(1-aminopropan-2-yl)-N,2,3-trimethylbenzamide
CID 115737352
N-(1-cyanopropan-2-yl)-N,2,3-trimethylbenzamide
CID 63224492
N-(1-bromopropan-2-yl)-2,3-dimethoxy-N-methylbenzamide
CID 113426448
4-bromo-N-(1-bromopropan-2-yl)-N,2-dimethylbenzamide
CID 104556235
N-(1-bromopropan-2-yl)-N-methylquinoxaline-5-carboxamide
CID 104615787
N,2-dimethyl-N-pentan-2-ylbenzamide
CID 71253300
2-chloro-N-(1-hydroxypropan-2-yl)-N,3-dimethylbenzamide
CID 115869357
N-(1-chloropropan-2-yl)-2-hydroxy-N,3-dimethylbenzamide
CID 104555728
2-fluoro-N,3-dimethyl-N-(4-methylpentan-2-yl)benzamide
CID 80718791
2-hydroxy-N,3-dimethyl-N-pentan-2-ylbenzamide
CID 43430193
3-[(2,3-dimethylbenzoyl)-ethylamino]butanoic acid
CID 62820337

Frequently Asked Questions

What is the IUPAC name of N-(1-bromopropan-2-yl)-N,2,3-trimethylbenzamide?
The IUPAC name of N-(1-bromopropan-2-yl)-N,2,3-trimethylbenzamide (CID 104556144) is N-(1-bromopropan-2-yl)-N,2,3-trimethylbenzamide.
What is the SMILES notation for N-(1-bromopropan-2-yl)-N,2,3-trimethylbenzamide?
The canonical SMILES for N-(1-bromopropan-2-yl)-N,2,3-trimethylbenzamide is Cc1cccc(C(=O)N(C)C(C)CBr)c1C.
What is the InChIKey of N-(1-bromopropan-2-yl)-N,2,3-trimethylbenzamide?
The InChIKey is LFXRJAYXUVAPAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO/c1-9-6-5-7-12(11(9)3)13(16)15(4)10(2)8-14/h5-7,10H,8H2,1-4H3.
What are the key properties of N-(1-bromopropan-2-yl)-N,2,3-trimethylbenzamide?
N-(1-bromopropan-2-yl)-N,2,3-trimethylbenzamide has a molecular weight of 284.20 g/mol, XLogP of 3.16, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-bromopropan-2-yl)-N,2,3-trimethylbenzamide is sourced from PubChem (CID 104556144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).