1-[bis(4,4-dimethylpentyl)amino]-3,3-dimethylbutan-2-one

C20H41NO — CID 153492284

IUPAC1-[bis(4,4-dimethylpentyl)amino]-3,3-dimethylbutan-2-one
SMILESCC(C)(C)CCCN(CCCC(C)(C)C)CC(=O)C(C)(C)C
InChIInChI=1S/C20H41NO/c1-18(2,3)12-10-14-21(15-11-13-19(4,5)6)16-17(22)20(7,8)9/h10-16H2,1-9H3
InChIKeyAIEHSQGBGGXNEY-UHFFFAOYSA-N
MW311.55 g/mol
LogP5.56
Rot. Bonds8

About 1-[bis(4,4-dimethylpentyl)amino]-3,3-dimethylbutan-2-one

1-[bis(4,4-dimethylpentyl)amino]-3,3-dimethylbutan-2-one (PubChem CID 153492284) has the molecular formula C20H41NO and a molecular weight of 311.55 g/mol. Its IUPAC name is 1-[bis(4,4-dimethylpentyl)amino]-3,3-dimethylbutan-2-one.

Molecular Properties

Compound Name1-[bis(4,4-dimethylpentyl)amino]-3,3-dimethylbutan-2-one
PubChem CID153492284
Molecular FormulaC20H41NO
Molecular Weight311.55 g/mol
Exact Mass311.32
IUPAC Name1-[bis(4,4-dimethylpentyl)amino]-3,3-dimethylbutan-2-one
SMILESCC(C)(C)CCCN(CCCC(C)(C)C)CC(=O)C(C)(C)C
InChIInChI=1S/C20H41NO/c1-18(2,3)12-10-14-21(15-11-13-19(4,5)6)16-17(22)20(7,8)9/h10-16H2,1-9H3
InChIKeyAIEHSQGBGGXNEY-UHFFFAOYSA-N
XLogP5.56
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500311.55
LogP ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-[2-[bis(3,3-dimethyl-2-oxobutyl)amino]ethyl-[2-[(3,3-dimethyl-2-oxobutyl)-(2-oxobutyl)amino]ethyl]amino]-3,3-dimethylbutan-2-one
CID 146264409
1-[ethyl(propyl)amino]-3,3-dimethylbutan-2-one
CID 43795355
2-[bis(3-aminopropyl)amino]-N-[3-[3-[[2-[bis(3-aminopropyl)amino]acetyl]amino]propyl-(3,3-dimethyl-2-oxobutyl)amino]propyl]acetamide
CID 58005077
2-[[[bis(carboxymethyl)amino]methyl-(3,3-dimethyl-2-oxobutyl)amino]methyl-(carboxymethyl)amino]acetic acid
CID 89143910
[(3,3-dimethyl-2-oxobutyl)-(phosphonomethyl)amino]methylphosphonic acid
CID 58554643
2-[(3,3-dimethyl-2-oxobutyl)-propylamino]-N,N-dimethylacetamide
CID 62031688
N-(4,4-dimethylpentyl)-N-hydroxypropanamide
CID 130258071
2-[(3,3-dimethyl-2-oxobutyl)-[3-(4,7-dimethyl-1,4,7-triazonan-1-yl)propyl]amino]acetic acid
CID 121480428
1-[ethyl(methyl)amino]-3,3-dimethylbutan-2-one
CID 43794888
2-[2-[carboxymethyl-(3,3-dimethyl-2-oxobutyl)amino]ethyl-(3-methyl-2-oxobutyl)amino]acetic acid
CID 147199567
calcium 2,2,6,6-tetramethylheptane-3,5-dione
CID 21192278
N-tert-butyl-N-(4,4-dimethylpentyl)-4,4-dimethylpentan-1-amine
CID 154627419

Frequently Asked Questions

What is the IUPAC name of 1-[bis(4,4-dimethylpentyl)amino]-3,3-dimethylbutan-2-one?
The IUPAC name of 1-[bis(4,4-dimethylpentyl)amino]-3,3-dimethylbutan-2-one (CID 153492284) is 1-[bis(4,4-dimethylpentyl)amino]-3,3-dimethylbutan-2-one.
What is the SMILES notation for 1-[bis(4,4-dimethylpentyl)amino]-3,3-dimethylbutan-2-one?
The canonical SMILES for 1-[bis(4,4-dimethylpentyl)amino]-3,3-dimethylbutan-2-one is CC(C)(C)CCCN(CCCC(C)(C)C)CC(=O)C(C)(C)C.
What is the InChIKey of 1-[bis(4,4-dimethylpentyl)amino]-3,3-dimethylbutan-2-one?
The InChIKey is AIEHSQGBGGXNEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H41NO/c1-18(2,3)12-10-14-21(15-11-13-19(4,5)6)16-17(22)20(7,8)9/h10-16H2,1-9H3.
What are the key properties of 1-[bis(4,4-dimethylpentyl)amino]-3,3-dimethylbutan-2-one?
1-[bis(4,4-dimethylpentyl)amino]-3,3-dimethylbutan-2-one has a molecular weight of 311.55 g/mol, XLogP of 5.56, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[bis(4,4-dimethylpentyl)amino]-3,3-dimethylbutan-2-one is sourced from PubChem (CID 153492284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).