1-[(5-hydroxy-2,2,4,4-tetramethylpentyl)amino]-3,3-dimethylbutan-2-one

C15H31NO2 — CID 167513353

IUPAC1-[(5-hydroxy-2,2,4,4-tetramethylpentyl)amino]-3,3-dimethylbutan-2-one
SMILESCC(C)(CO)CC(C)(C)CNCC(=O)C(C)(C)C
InChIInChI=1S/C15H31NO2/c1-13(2,3)12(18)8-16-10-14(4,5)9-15(6,7)11-17/h16-17H,8-11H2,1-7H3
InChIKeyZKHAFFXCHHRCAU-UHFFFAOYSA-N
MW257.42 g/mol
LogP2.63
Rot. Bonds7

About 1-[(5-hydroxy-2,2,4,4-tetramethylpentyl)amino]-3,3-dimethylbutan-2-one

1-[(5-hydroxy-2,2,4,4-tetramethylpentyl)amino]-3,3-dimethylbutan-2-one (PubChem CID 167513353) has the molecular formula C15H31NO2 and a molecular weight of 257.42 g/mol. Its IUPAC name is 1-[(5-hydroxy-2,2,4,4-tetramethylpentyl)amino]-3,3-dimethylbutan-2-one.

Molecular Properties

Compound Name1-[(5-hydroxy-2,2,4,4-tetramethylpentyl)amino]-3,3-dimethylbutan-2-one
PubChem CID167513353
Molecular FormulaC15H31NO2
Molecular Weight257.42 g/mol
Exact Mass257.24
IUPAC Name1-[(5-hydroxy-2,2,4,4-tetramethylpentyl)amino]-3,3-dimethylbutan-2-one
SMILESCC(C)(CO)CC(C)(C)CNCC(=O)C(C)(C)C
InChIInChI=1S/C15H31NO2/c1-13(2,3)12(18)8-16-10-14(4,5)9-15(6,7)11-17/h16-17H,8-11H2,1-7H3
InChIKeyZKHAFFXCHHRCAU-UHFFFAOYSA-N
XLogP2.63
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.42
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2,2,4,4-tetramethylpentylamino)acetic acid
CID 155323369
3,3-dimethyl-1-(prop-2-ynylamino)butan-2-one
CID 116589515
(5-hydroxy-2,4,4-trimethylpentan-2-yl)carbamic acid
CID 88951304
6-[(3-hydroxy-2,2-dimethylpropyl)amino]hexanoic acid
CID 115359916
2-[(3-hydroxy-2,2-dimethylpropyl)amino]-1-thiomorpholin-4-ylethanone;hydrochloride
CID 66548664
3-[(3-hydroxy-2,2-dimethylpropyl)amino]propanamide
CID 81414518
calcium 2,2,6,6-tetramethylheptane-3,5-dione
CID 21192278
praseodymium;2,2,6,6-tetramethylheptane-3,5-dione
CID 139531007
2,2,4,4-tetramethyl-5-sulfanylpentan-1-ol
CID 88863365
2,2-dimethyl-3-(2,2,3,3-tetramethylbutylamino)propan-1-ol
CID 115135569
5-[(3-hydroxy-2,2-dimethylpropyl)amino]pentanamide
CID 106233905
N-tert-butyl-2-[(4-hydroxy-2,2-dimethylbutyl)amino]acetamide
CID 106146940

Frequently Asked Questions

What is the IUPAC name of 1-[(5-hydroxy-2,2,4,4-tetramethylpentyl)amino]-3,3-dimethylbutan-2-one?
The IUPAC name of 1-[(5-hydroxy-2,2,4,4-tetramethylpentyl)amino]-3,3-dimethylbutan-2-one (CID 167513353) is 1-[(5-hydroxy-2,2,4,4-tetramethylpentyl)amino]-3,3-dimethylbutan-2-one.
What is the SMILES notation for 1-[(5-hydroxy-2,2,4,4-tetramethylpentyl)amino]-3,3-dimethylbutan-2-one?
The canonical SMILES for 1-[(5-hydroxy-2,2,4,4-tetramethylpentyl)amino]-3,3-dimethylbutan-2-one is CC(C)(CO)CC(C)(C)CNCC(=O)C(C)(C)C.
What is the InChIKey of 1-[(5-hydroxy-2,2,4,4-tetramethylpentyl)amino]-3,3-dimethylbutan-2-one?
The InChIKey is ZKHAFFXCHHRCAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H31NO2/c1-13(2,3)12(18)8-16-10-14(4,5)9-15(6,7)11-17/h16-17H,8-11H2,1-7H3.
What are the key properties of 1-[(5-hydroxy-2,2,4,4-tetramethylpentyl)amino]-3,3-dimethylbutan-2-one?
1-[(5-hydroxy-2,2,4,4-tetramethylpentyl)amino]-3,3-dimethylbutan-2-one has a molecular weight of 257.42 g/mol, XLogP of 2.63, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-hydroxy-2,2,4,4-tetramethylpentyl)amino]-3,3-dimethylbutan-2-one is sourced from PubChem (CID 167513353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).