4-tert-butyl-N-[2-(chloromethyl)phenyl]benzamide

C18H20ClNO — CID 114298246

IUPAC4-tert-butyl-N-[2-(chloromethyl)phenyl]benzamide
SMILESCC(C)(C)c1ccc(C(=O)Nc2ccccc2CCl)cc1
InChIInChI=1S/C18H20ClNO/c1-18(2,3)15-10-8-13(9-11-15)17(21)20-16-7-5-4-6-14(16)12-19/h4-11H,12H2,1-3H3,(H,20,21)
InChIKeyUCLSOZVAYROBQD-UHFFFAOYSA-N
MW301.82 g/mol
LogP4.98
Rot. Bonds3

About 4-tert-butyl-N-[2-(chloromethyl)phenyl]benzamide

4-tert-butyl-N-[2-(chloromethyl)phenyl]benzamide (PubChem CID 114298246) has the molecular formula C18H20ClNO and a molecular weight of 301.82 g/mol. Its IUPAC name is 4-tert-butyl-N-[2-(chloromethyl)phenyl]benzamide.

Molecular Properties

Compound Name4-tert-butyl-N-[2-(chloromethyl)phenyl]benzamide
PubChem CID114298246
Molecular FormulaC18H20ClNO
Molecular Weight301.82 g/mol
Exact Mass301.12
IUPAC Name4-tert-butyl-N-[2-(chloromethyl)phenyl]benzamide
SMILESCC(C)(C)c1ccc(C(=O)Nc2ccccc2CCl)cc1
InChIInChI=1S/C18H20ClNO/c1-18(2,3)15-10-8-13(9-11-15)17(21)20-16-7-5-4-6-14(16)12-19/h4-11H,12H2,1-3H3,(H,20,21)
InChIKeyUCLSOZVAYROBQD-UHFFFAOYSA-N
XLogP4.98
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.82
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-tert-butyl-N-[2-(chloromethyl)phenyl]benzamide
CID 114298256
N-[2-(chloromethyl)phenyl]-3,5-dimethylbenzamide
CID 114298542
N-[2-(chloromethyl)phenyl]naphthalene-2-carboxamide
CID 114298463
4-tert-butyl-N-(2-methylphenyl)benzamide
CID 139185103
N-[2-(chloromethyl)phenyl]-3-methylbenzamide
CID 113271945
4-tert-butyl-N-[2-[(4-fluorobenzoyl)amino]phenyl]benzamide
CID 10500600
N-[2-(chloromethyl)phenyl]-3,5-dimethoxybenzamide
CID 114298485
N-[2-(chloromethyl)phenyl]-2,2-dimethylbutanamide
CID 114298325
4-(aminomethyl)-N-(2-ethylphenyl)benzamide
CID 16782121
N-(2-bromophenyl)-4-(chloromethyl)benzamide
CID 43156285
N-benzyl-2-[(4-tert-butylbenzoyl)amino]-N-methylbenzamide
CID 4937393
N-[2-[(4-tert-butylbenzoyl)amino]phenyl]-3-hydroxy-4-methylbenzamide
CID 21352752

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[2-(chloromethyl)phenyl]benzamide?
The IUPAC name of 4-tert-butyl-N-[2-(chloromethyl)phenyl]benzamide (CID 114298246) is 4-tert-butyl-N-[2-(chloromethyl)phenyl]benzamide.
What is the SMILES notation for 4-tert-butyl-N-[2-(chloromethyl)phenyl]benzamide?
The canonical SMILES for 4-tert-butyl-N-[2-(chloromethyl)phenyl]benzamide is CC(C)(C)c1ccc(C(=O)Nc2ccccc2CCl)cc1.
What is the InChIKey of 4-tert-butyl-N-[2-(chloromethyl)phenyl]benzamide?
The InChIKey is UCLSOZVAYROBQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClNO/c1-18(2,3)15-10-8-13(9-11-15)17(21)20-16-7-5-4-6-14(16)12-19/h4-11H,12H2,1-3H3,(H,20,21).
What are the key properties of 4-tert-butyl-N-[2-(chloromethyl)phenyl]benzamide?
4-tert-butyl-N-[2-(chloromethyl)phenyl]benzamide has a molecular weight of 301.82 g/mol, XLogP of 4.98, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[2-(chloromethyl)phenyl]benzamide is sourced from PubChem (CID 114298246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).