2,2-dimethyl-1-[6-(2-methylbutan-2-ylamino)naphthalen-2-yl]butan-1-one

C21H29NO — CID 166688692

IUPAC2,2-dimethyl-1-[6-(2-methylbutan-2-ylamino)naphthalen-2-yl]butan-1-one
SMILESCCC(C)(C)Nc1ccc2cc(C(=O)C(C)(C)CC)ccc2c1
InChIInChI=1S/C21H29NO/c1-7-20(3,4)19(23)17-10-9-16-14-18(12-11-15(16)13-17)22-21(5,6)8-2/h9-14,22H,7-8H2,1-6H3
InChIKeyQHAIZBMVCZIBAL-UHFFFAOYSA-N
MW311.47 g/mol
LogP6.06
Rot. Bonds6

About 2,2-dimethyl-1-[6-(2-methylbutan-2-ylamino)naphthalen-2-yl]butan-1-one

2,2-dimethyl-1-[6-(2-methylbutan-2-ylamino)naphthalen-2-yl]butan-1-one (PubChem CID 166688692) has the molecular formula C21H29NO and a molecular weight of 311.47 g/mol. Its IUPAC name is 2,2-dimethyl-1-[6-(2-methylbutan-2-ylamino)naphthalen-2-yl]butan-1-one.

Molecular Properties

Compound Name2,2-dimethyl-1-[6-(2-methylbutan-2-ylamino)naphthalen-2-yl]butan-1-one
PubChem CID166688692
Molecular FormulaC21H29NO
Molecular Weight311.47 g/mol
Exact Mass311.22
IUPAC Name2,2-dimethyl-1-[6-(2-methylbutan-2-ylamino)naphthalen-2-yl]butan-1-one
SMILESCCC(C)(C)Nc1ccc2cc(C(=O)C(C)(C)CC)ccc2c1
InChIInChI=1S/C21H29NO/c1-7-20(3,4)19(23)17-10-9-16-14-18(12-11-15(16)13-17)22-21(5,6)8-2/h9-14,22H,7-8H2,1-6H3
InChIKeyQHAIZBMVCZIBAL-UHFFFAOYSA-N
XLogP6.06
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500311.47
LogP ≤ 56.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-1-[6-(2-methylbutan-2-ylamino)naphthalen-2-yl]butan-1-one?
The IUPAC name of 2,2-dimethyl-1-[6-(2-methylbutan-2-ylamino)naphthalen-2-yl]butan-1-one (CID 166688692) is 2,2-dimethyl-1-[6-(2-methylbutan-2-ylamino)naphthalen-2-yl]butan-1-one.
What is the SMILES notation for 2,2-dimethyl-1-[6-(2-methylbutan-2-ylamino)naphthalen-2-yl]butan-1-one?
The canonical SMILES for 2,2-dimethyl-1-[6-(2-methylbutan-2-ylamino)naphthalen-2-yl]butan-1-one is CCC(C)(C)Nc1ccc2cc(C(=O)C(C)(C)CC)ccc2c1.
What is the InChIKey of 2,2-dimethyl-1-[6-(2-methylbutan-2-ylamino)naphthalen-2-yl]butan-1-one?
The InChIKey is QHAIZBMVCZIBAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29NO/c1-7-20(3,4)19(23)17-10-9-16-14-18(12-11-15(16)13-17)22-21(5,6)8-2/h9-14,22H,7-8H2,1-6H3.
What are the key properties of 2,2-dimethyl-1-[6-(2-methylbutan-2-ylamino)naphthalen-2-yl]butan-1-one?
2,2-dimethyl-1-[6-(2-methylbutan-2-ylamino)naphthalen-2-yl]butan-1-one has a molecular weight of 311.47 g/mol, XLogP of 6.06, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-1-[6-(2-methylbutan-2-ylamino)naphthalen-2-yl]butan-1-one is sourced from PubChem (CID 166688692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).