3-(chloromethyl)-N-(3,3-dimethylbutan-2-yl)benzamide

C14H20ClNO — CID 104827955

IUPAC3-(chloromethyl)-N-(3,3-dimethylbutan-2-yl)benzamide
SMILESCC(NC(=O)c1cccc(CCl)c1)C(C)(C)C
InChIInChI=1S/C14H20ClNO/c1-10(14(2,3)4)16-13(17)12-7-5-6-11(8-12)9-15/h5-8,10H,9H2,1-4H3,(H,16,17)
InChIKeyYNWXGKDLRDOHFV-UHFFFAOYSA-N
MW253.77 g/mol
LogP3.59
Rot. Bonds3

About 3-(chloromethyl)-N-(3,3-dimethylbutan-2-yl)benzamide

3-(chloromethyl)-N-(3,3-dimethylbutan-2-yl)benzamide (PubChem CID 104827955) has the molecular formula C14H20ClNO and a molecular weight of 253.77 g/mol. Its IUPAC name is 3-(chloromethyl)-N-(3,3-dimethylbutan-2-yl)benzamide.

Molecular Properties

Compound Name3-(chloromethyl)-N-(3,3-dimethylbutan-2-yl)benzamide
PubChem CID104827955
Molecular FormulaC14H20ClNO
Molecular Weight253.77 g/mol
Exact Mass253.12
IUPAC Name3-(chloromethyl)-N-(3,3-dimethylbutan-2-yl)benzamide
SMILESCC(NC(=O)c1cccc(CCl)c1)C(C)(C)C
InChIInChI=1S/C14H20ClNO/c1-10(14(2,3)4)16-13(17)12-7-5-6-11(8-12)9-15/h5-8,10H,9H2,1-4H3,(H,16,17)
InChIKeyYNWXGKDLRDOHFV-UHFFFAOYSA-N
XLogP3.59
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.77
LogP ≤ 53.59
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

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Frequently Asked Questions

What is the IUPAC name of 3-(chloromethyl)-N-(3,3-dimethylbutan-2-yl)benzamide?
The IUPAC name of 3-(chloromethyl)-N-(3,3-dimethylbutan-2-yl)benzamide (CID 104827955) is 3-(chloromethyl)-N-(3,3-dimethylbutan-2-yl)benzamide.
What is the SMILES notation for 3-(chloromethyl)-N-(3,3-dimethylbutan-2-yl)benzamide?
The canonical SMILES for 3-(chloromethyl)-N-(3,3-dimethylbutan-2-yl)benzamide is CC(NC(=O)c1cccc(CCl)c1)C(C)(C)C.
What is the InChIKey of 3-(chloromethyl)-N-(3,3-dimethylbutan-2-yl)benzamide?
The InChIKey is YNWXGKDLRDOHFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClNO/c1-10(14(2,3)4)16-13(17)12-7-5-6-11(8-12)9-15/h5-8,10H,9H2,1-4H3,(H,16,17).
What are the key properties of 3-(chloromethyl)-N-(3,3-dimethylbutan-2-yl)benzamide?
3-(chloromethyl)-N-(3,3-dimethylbutan-2-yl)benzamide has a molecular weight of 253.77 g/mol, XLogP of 3.59, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(chloromethyl)-N-(3,3-dimethylbutan-2-yl)benzamide is sourced from PubChem (CID 104827955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).