3-[3,3-dimethylbutan-2-yl(methyl)amino]-2,2-dimethyl-1-phenylpropan-1-one

C18H29NO — CID 63193750

IUPAC3-[3,3-dimethylbutan-2-yl(methyl)amino]-2,2-dimethyl-1-phenylpropan-1-one
SMILESCC(N(C)CC(C)(C)C(=O)c1ccccc1)C(C)(C)C
InChIInChI=1S/C18H29NO/c1-14(17(2,3)4)19(7)13-18(5,6)16(20)15-11-9-8-10-12-15/h8-12,14H,13H2,1-7H3
InChIKeyPKSIPEQKLVAQQR-UHFFFAOYSA-N
MW275.44 g/mol
LogP4.26
Rot. Bonds5

About 3-[3,3-dimethylbutan-2-yl(methyl)amino]-2,2-dimethyl-1-phenylpropan-1-one

3-[3,3-dimethylbutan-2-yl(methyl)amino]-2,2-dimethyl-1-phenylpropan-1-one (PubChem CID 63193750) has the molecular formula C18H29NO and a molecular weight of 275.44 g/mol. Its IUPAC name is 3-[3,3-dimethylbutan-2-yl(methyl)amino]-2,2-dimethyl-1-phenylpropan-1-one.

Molecular Properties

Compound Name3-[3,3-dimethylbutan-2-yl(methyl)amino]-2,2-dimethyl-1-phenylpropan-1-one
PubChem CID63193750
Molecular FormulaC18H29NO
Molecular Weight275.44 g/mol
Exact Mass275.22
IUPAC Name3-[3,3-dimethylbutan-2-yl(methyl)amino]-2,2-dimethyl-1-phenylpropan-1-one
SMILESCC(N(C)CC(C)(C)C(=O)c1ccccc1)C(C)(C)C
InChIInChI=1S/C18H29NO/c1-14(17(2,3)4)19(7)13-18(5,6)16(20)15-11-9-8-10-12-15/h8-12,14H,13H2,1-7H3
InChIKeyPKSIPEQKLVAQQR-UHFFFAOYSA-N
XLogP4.26
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.44
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-(dimethylamino)-2,2-dimethyl-1-phenylpropan-1-one;hydrochloride
CID 21116615
2,2-dimethyl-3-(N-methylanilino)-1-phenylpropan-1-one
CID 63195859
3-(N,4-dimethylanilino)-2,2-dimethyl-1-phenylpropan-1-one
CID 63193414
3-[ethyl(1-methoxypropan-2-yl)amino]-2,2-dimethyl-1-phenylpropan-1-one
CID 63193751
3-[butan-2-yl(2-methoxyethyl)amino]-2,2-dimethyl-1-phenylpropan-1-one
CID 63193802
2,2-dimethyl-3-[methyl-(4-methylcyclohexyl)amino]-1-phenylpropan-1-one
CID 63482293
3-(dimethylamino)-2-hydroxy-2-methyl-1-phenylpropan-1-one
CID 20547331
2,2-dimethyl-3-[methyl(pyridin-3-ylmethyl)amino]-1-phenylpropan-1-one
CID 63196149
2,2-dimethyl-1,3-diphenylpropan-1-one
CID 12892486
3-(3-fluoro-N-methylanilino)-2,2-dimethyl-1-phenylpropan-1-one
CID 63193607
2-[ethyl(methyl)amino]-1-phenylpropan-1-one
CID 43794825
3-[(5-chlorothiophen-2-yl)methyl-methylamino]-2,2-dimethyl-1-phenylpropan-1-one
CID 63193847

Frequently Asked Questions

What is the IUPAC name of 3-[3,3-dimethylbutan-2-yl(methyl)amino]-2,2-dimethyl-1-phenylpropan-1-one?
The IUPAC name of 3-[3,3-dimethylbutan-2-yl(methyl)amino]-2,2-dimethyl-1-phenylpropan-1-one (CID 63193750) is 3-[3,3-dimethylbutan-2-yl(methyl)amino]-2,2-dimethyl-1-phenylpropan-1-one.
What is the SMILES notation for 3-[3,3-dimethylbutan-2-yl(methyl)amino]-2,2-dimethyl-1-phenylpropan-1-one?
The canonical SMILES for 3-[3,3-dimethylbutan-2-yl(methyl)amino]-2,2-dimethyl-1-phenylpropan-1-one is CC(N(C)CC(C)(C)C(=O)c1ccccc1)C(C)(C)C.
What is the InChIKey of 3-[3,3-dimethylbutan-2-yl(methyl)amino]-2,2-dimethyl-1-phenylpropan-1-one?
The InChIKey is PKSIPEQKLVAQQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29NO/c1-14(17(2,3)4)19(7)13-18(5,6)16(20)15-11-9-8-10-12-15/h8-12,14H,13H2,1-7H3.
What are the key properties of 3-[3,3-dimethylbutan-2-yl(methyl)amino]-2,2-dimethyl-1-phenylpropan-1-one?
3-[3,3-dimethylbutan-2-yl(methyl)amino]-2,2-dimethyl-1-phenylpropan-1-one has a molecular weight of 275.44 g/mol, XLogP of 4.26, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,3-dimethylbutan-2-yl(methyl)amino]-2,2-dimethyl-1-phenylpropan-1-one is sourced from PubChem (CID 63193750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).