N-(2-bromo-2-cyclopropylethyl)-4-tert-butylbenzamide

C16H22BrNO — CID 114315768

IUPACN-(2-bromo-2-cyclopropylethyl)-4-tert-butylbenzamide
SMILESCC(C)(C)c1ccc(C(=O)NCC(Br)C2CC2)cc1
InChIInChI=1S/C16H22BrNO/c1-16(2,3)13-8-6-12(7-9-13)15(19)18-10-14(17)11-4-5-11/h6-9,11,14H,4-5,10H2,1-3H3,(H,18,19)
InChIKeyTXDPRRMZCXIGHD-UHFFFAOYSA-N
MW324.26 g/mol
LogP3.89
Rot. Bonds4

About N-(2-bromo-2-cyclopropylethyl)-4-tert-butylbenzamide

N-(2-bromo-2-cyclopropylethyl)-4-tert-butylbenzamide (PubChem CID 114315768) has the molecular formula C16H22BrNO and a molecular weight of 324.26 g/mol. Its IUPAC name is N-(2-bromo-2-cyclopropylethyl)-4-tert-butylbenzamide.

Molecular Properties

Compound NameN-(2-bromo-2-cyclopropylethyl)-4-tert-butylbenzamide
PubChem CID114315768
Molecular FormulaC16H22BrNO
Molecular Weight324.26 g/mol
Exact Mass323.09
IUPAC NameN-(2-bromo-2-cyclopropylethyl)-4-tert-butylbenzamide
SMILESCC(C)(C)c1ccc(C(=O)NCC(Br)C2CC2)cc1
InChIInChI=1S/C16H22BrNO/c1-16(2,3)13-8-6-12(7-9-13)15(19)18-10-14(17)11-4-5-11/h6-9,11,14H,4-5,10H2,1-3H3,(H,18,19)
InChIKeyTXDPRRMZCXIGHD-UHFFFAOYSA-N
XLogP3.89
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.26
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze N-(2-bromo-2-cyclopropylethyl)-4-tert-butylbenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(2-bromo-2-cyclopropylethyl)-6-methylpyridine-3-carboxamide
CID 114315764
N-(2-bromo-2-cyclopropylethyl)-3-fluoro-4-methylbenzamide
CID 114315854
4-bromo-N-(2-bromo-2-cyclopropylethyl)-3-fluorobenzamide
CID 114315887
N-(2-bromo-2-cyclopropylethyl)-3-chlorobenzamide
CID 114315975
4-tert-butyl-N-(3-methyl-2-propan-2-ylbutyl)benzamide
CID 102914606
N-(2-bromo-2-cyclopropylethyl)-3-chloro-5-methylbenzamide
CID 114315780
3-[(4-tert-butylbenzoyl)amino]-2-methylpropanoic acid
CID 55105588
N-(2-bromo-2-cyclopropylethyl)-3,3-dimethylbutanamide
CID 114315961
4-tert-butyl-N-(2-hydroxy-4-methylpentyl)benzamide
CID 103771049
N-(2-amino-2-cyclopropylethyl)-4-(trifluoromethyl)benzamide
CID 63767271
4-(bromomethyl)-N-(2-cyclopropylpropyl)benzamide
CID 102852082
N-(2-bromo-2-cyclopropylethyl)-2-iodobenzamide
CID 114315773

Frequently Asked Questions

What is the IUPAC name of N-(2-bromo-2-cyclopropylethyl)-4-tert-butylbenzamide?
The IUPAC name of N-(2-bromo-2-cyclopropylethyl)-4-tert-butylbenzamide (CID 114315768) is N-(2-bromo-2-cyclopropylethyl)-4-tert-butylbenzamide.
What is the SMILES notation for N-(2-bromo-2-cyclopropylethyl)-4-tert-butylbenzamide?
The canonical SMILES for N-(2-bromo-2-cyclopropylethyl)-4-tert-butylbenzamide is CC(C)(C)c1ccc(C(=O)NCC(Br)C2CC2)cc1.
What is the InChIKey of N-(2-bromo-2-cyclopropylethyl)-4-tert-butylbenzamide?
The InChIKey is TXDPRRMZCXIGHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrNO/c1-16(2,3)13-8-6-12(7-9-13)15(19)18-10-14(17)11-4-5-11/h6-9,11,14H,4-5,10H2,1-3H3,(H,18,19).
What are the key properties of N-(2-bromo-2-cyclopropylethyl)-4-tert-butylbenzamide?
N-(2-bromo-2-cyclopropylethyl)-4-tert-butylbenzamide has a molecular weight of 324.26 g/mol, XLogP of 3.89, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromo-2-cyclopropylethyl)-4-tert-butylbenzamide is sourced from PubChem (CID 114315768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).