1-[4-(tert-butylamino)cycloheptyl]-3,3-dimethylbutan-1-one

C17H33NO — CID 57159425

IUPAC1-[4-(tert-butylamino)cycloheptyl]-3,3-dimethylbutan-1-one
SMILESCC(C)(C)CC(=O)C1CCCC(NC(C)(C)C)CC1
InChIInChI=1S/C17H33NO/c1-16(2,3)12-15(19)13-8-7-9-14(11-10-13)18-17(4,5)6/h13-14,18H,7-12H2,1-6H3
InChIKeyQRLXLIMDCQEPOW-UHFFFAOYSA-N
MW267.46 g/mol
LogP4.33
Rot. Bonds3

About 1-[4-(tert-butylamino)cycloheptyl]-3,3-dimethylbutan-1-one

1-[4-(tert-butylamino)cycloheptyl]-3,3-dimethylbutan-1-one (PubChem CID 57159425) has the molecular formula C17H33NO and a molecular weight of 267.46 g/mol. Its IUPAC name is 1-[4-(tert-butylamino)cycloheptyl]-3,3-dimethylbutan-1-one.

Molecular Properties

Compound Name1-[4-(tert-butylamino)cycloheptyl]-3,3-dimethylbutan-1-one
PubChem CID57159425
Molecular FormulaC17H33NO
Molecular Weight267.46 g/mol
Exact Mass267.26
IUPAC Name1-[4-(tert-butylamino)cycloheptyl]-3,3-dimethylbutan-1-one
SMILESCC(C)(C)CC(=O)C1CCCC(NC(C)(C)C)CC1
InChIInChI=1S/C17H33NO/c1-16(2,3)12-15(19)13-8-7-9-14(11-10-13)18-17(4,5)6/h13-14,18H,7-12H2,1-6H3
InChIKeyQRLXLIMDCQEPOW-UHFFFAOYSA-N
XLogP4.33
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.46
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

6-[(5-Ethyl-3-fluoro-3-methylcycloheptyl)amino]-5-methylhexan-2-one
CID 171524109
1-Cyclopentyl-5-(2,3,4-trimethyl-3-piperidinyl)-3-pentanone
CID 19099559
1-Cyclopentyl-5-(2,3,4-trimethylpiperidin-3-yl)pentan-3-one;hydrochloride
CID 19099566
2-(Tert-butylamino)-1-(4,4-diethylcyclohexyl)-4,4-dimethylpentan-3-one
CID 20750254
1-(Tert-butylamino)-1-cyclohexyl-3,3-dimethylbutan-2-one
CID 20750267
4-(Tert-butylamino)-2,2,6-trimethyloctan-3-one
CID 20750290
2-(Tert-butylamino)-4,4-dimethyl-1-(2,2,3,3-tetramethylcyclopropyl)pentan-3-one
CID 20750357
2-(Tert-butylamino)-4,4-dimethyl-1-(1-methylpiperidin-3-yl)pentan-3-one
CID 20825452
2-(Tert-butylamino)-1-(4-ethyl-4-methylcyclohexyl)-4,4-dimethylpentan-3-one
CID 21306386
2-(Tert-butylamino)-1-(3,3-dimethylcyclohexyl)-4,4-dimethylpentan-3-one
CID 22972943
2-(Tert-butylamino)-1-(3,5-dimethylcyclohexyl)-4,4-dimethylpentan-3-one
CID 22972945
1-(3-Bicyclo[3.2.1]octanyl)-2-(tert-butylamino)-4,4-dimethylpentan-3-one
CID 22972946

Frequently Asked Questions

What is the IUPAC name of 1-[4-(tert-butylamino)cycloheptyl]-3,3-dimethylbutan-1-one?
The IUPAC name of 1-[4-(tert-butylamino)cycloheptyl]-3,3-dimethylbutan-1-one (CID 57159425) is 1-[4-(tert-butylamino)cycloheptyl]-3,3-dimethylbutan-1-one.
What is the SMILES notation for 1-[4-(tert-butylamino)cycloheptyl]-3,3-dimethylbutan-1-one?
The canonical SMILES for 1-[4-(tert-butylamino)cycloheptyl]-3,3-dimethylbutan-1-one is CC(C)(C)CC(=O)C1CCCC(NC(C)(C)C)CC1.
What is the InChIKey of 1-[4-(tert-butylamino)cycloheptyl]-3,3-dimethylbutan-1-one?
The InChIKey is QRLXLIMDCQEPOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H33NO/c1-16(2,3)12-15(19)13-8-7-9-14(11-10-13)18-17(4,5)6/h13-14,18H,7-12H2,1-6H3.
What are the key properties of 1-[4-(tert-butylamino)cycloheptyl]-3,3-dimethylbutan-1-one?
1-[4-(tert-butylamino)cycloheptyl]-3,3-dimethylbutan-1-one has a molecular weight of 267.46 g/mol, XLogP of 4.33, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(tert-butylamino)cycloheptyl]-3,3-dimethylbutan-1-one is sourced from PubChem (CID 57159425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).