N-(3,3-dimethylbutan-2-yl)-N-methylcarbamoyl chloride

C8H16ClNO — CID 79887073

IUPACN-(3,3-dimethylbutan-2-yl)-N-methylcarbamoyl chloride
SMILESCC(N(C)C(=O)Cl)C(C)(C)C
InChIInChI=1S/C8H16ClNO/c1-6(8(2,3)4)10(5)7(9)11/h6H,1-5H3
InChIKeyVGPYTFVTPLOQIH-UHFFFAOYSA-N
MW177.67 g/mol
LogP2.71
Rot. Bonds1

About N-(3,3-dimethylbutan-2-yl)-N-methylcarbamoyl chloride

N-(3,3-dimethylbutan-2-yl)-N-methylcarbamoyl chloride (PubChem CID 79887073) has the molecular formula C8H16ClNO and a molecular weight of 177.67 g/mol. Its IUPAC name is N-(3,3-dimethylbutan-2-yl)-N-methylcarbamoyl chloride.

Molecular Properties

Compound NameN-(3,3-dimethylbutan-2-yl)-N-methylcarbamoyl chloride
PubChem CID79887073
Molecular FormulaC8H16ClNO
Molecular Weight177.67 g/mol
Exact Mass177.09
IUPAC NameN-(3,3-dimethylbutan-2-yl)-N-methylcarbamoyl chloride
SMILESCC(N(C)C(=O)Cl)C(C)(C)C
InChIInChI=1S/C8H16ClNO/c1-6(8(2,3)4)10(5)7(9)11/h6H,1-5H3
InChIKeyVGPYTFVTPLOQIH-UHFFFAOYSA-N
XLogP2.71
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.67
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

2-chloro-N-(3,3-dimethylbutan-2-yl)-N-methylpropanamide
CID 60948231
1-(3,3-dimethylbutan-2-yl)-1,3-dimethylurea
CID 115578826
2-[3,3-dimethylbutan-2-yl(methyl)carbamoyl]-3,3-dimethylbutanoic acid
CID 116536977
N-(3,3-dimethylbutan-2-yl)-4-hydroxy-N-methylpentanamide
CID 79200204
N-(3,3-dimethylbutan-2-yl)-3,5-dihydroxy-N-methylbenzamide
CID 104938816
2-amino-N-(3,3-dimethylbutan-2-yl)-3-methoxy-N-methylpropanamide
CID 81082584
2-[[3,3-dimethylbutan-2-yl(methyl)carbamoyl]amino]-2-methylbutanoic acid
CID 79801986
4-amino-N-(3,3-dimethylbutan-2-yl)-N-methylbenzamide
CID 60939876
1-[(2S)-3,3-dimethylbutan-2-yl]-1-methyl-3-prop-2-enylurea
CID 95351070
N-(3,3-dimethylbutan-2-yl)-N,2-dimethylpiperidine-4-carboxamide
CID 106739333
N-[1-(diethylamino)ethyl]-N-methylcarbamoyl chloride
CID 89202898
N-[(2S)-3,3-dimethylbutan-2-yl]-N-ethylacetamide
CID 126737316

Frequently Asked Questions

What is the IUPAC name of N-(3,3-dimethylbutan-2-yl)-N-methylcarbamoyl chloride?
The IUPAC name of N-(3,3-dimethylbutan-2-yl)-N-methylcarbamoyl chloride (CID 79887073) is N-(3,3-dimethylbutan-2-yl)-N-methylcarbamoyl chloride.
What is the SMILES notation for N-(3,3-dimethylbutan-2-yl)-N-methylcarbamoyl chloride?
The canonical SMILES for N-(3,3-dimethylbutan-2-yl)-N-methylcarbamoyl chloride is CC(N(C)C(=O)Cl)C(C)(C)C.
What is the InChIKey of N-(3,3-dimethylbutan-2-yl)-N-methylcarbamoyl chloride?
The InChIKey is VGPYTFVTPLOQIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16ClNO/c1-6(8(2,3)4)10(5)7(9)11/h6H,1-5H3.
What are the key properties of N-(3,3-dimethylbutan-2-yl)-N-methylcarbamoyl chloride?
N-(3,3-dimethylbutan-2-yl)-N-methylcarbamoyl chloride has a molecular weight of 177.67 g/mol, XLogP of 2.71, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,3-dimethylbutan-2-yl)-N-methylcarbamoyl chloride is sourced from PubChem (CID 79887073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).