3,3,5-trimethyl-5-(propan-2-ylamino)heptan-2-one

C13H27NO — CID 166964420

IUPAC3,3,5-trimethyl-5-(propan-2-ylamino)heptan-2-one
SMILESCCC(C)(CC(C)(C)C(C)=O)NC(C)C
InChIInChI=1S/C13H27NO/c1-8-13(7,14-10(2)3)9-12(5,6)11(4)15/h10,14H,8-9H2,1-7H3
InChIKeyQILSALAFEFPHKS-UHFFFAOYSA-N
MW213.36 g/mol
LogP3.16
Rot. Bonds6

About 3,3,5-trimethyl-5-(propan-2-ylamino)heptan-2-one

3,3,5-trimethyl-5-(propan-2-ylamino)heptan-2-one (PubChem CID 166964420) has the molecular formula C13H27NO and a molecular weight of 213.36 g/mol. Its IUPAC name is 3,3,5-trimethyl-5-(propan-2-ylamino)heptan-2-one.

Molecular Properties

Compound Name3,3,5-trimethyl-5-(propan-2-ylamino)heptan-2-one
PubChem CID166964420
Molecular FormulaC13H27NO
Molecular Weight213.36 g/mol
Exact Mass213.21
IUPAC Name3,3,5-trimethyl-5-(propan-2-ylamino)heptan-2-one
SMILESCCC(C)(CC(C)(C)C(C)=O)NC(C)C
InChIInChI=1S/C13H27NO/c1-8-13(7,14-10(2)3)9-12(5,6)11(4)15/h10,14H,8-9H2,1-7H3
InChIKeyQILSALAFEFPHKS-UHFFFAOYSA-N
XLogP3.16
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.36
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3,3,5-trimethyl-5-(propan-2-ylamino)hexan-2-one
CID 164974261
(5R)-3,3,5-trimethyl-5-(methylamino)heptan-2-one
CID 118120014
3-methyl-3-(propan-2-ylamino)pentan-1-ol
CID 115921099
5-acetyl-3,3,5,7,7-pentamethylnonane-2,8-dione
CID 58195604
2-methyl-2-N-propan-2-ylbutane-1,2-diamine
CID 62066789
2-(3-methylpentan-3-ylamino)propanoic acid
CID 103829131
N,N-bis[2,4-dimethyl-4-(propan-2-ylamino)pentan-2-yl]acetamide
CID 155175016
3,3,5,5-tetramethyloctane-2,7-dione
CID 88565088
3,3,5-trimethylhexan-2-one
CID 2776079
N-hydroxy-2,2,4,4-tetramethyl-5-oxohexanamide
CID 89136777
N-ethyl-2-[(1-hydroxy-2-methylbutan-2-yl)amino]propanamide
CID 64550594
2,3-dimethylbutane;N-(2-hydroxyethyl)-2,2,4,4-tetramethyl-5-oxohexanamide;2-methylpropan-1-ol
CID 166130929

Frequently Asked Questions

What is the IUPAC name of 3,3,5-trimethyl-5-(propan-2-ylamino)heptan-2-one?
The IUPAC name of 3,3,5-trimethyl-5-(propan-2-ylamino)heptan-2-one (CID 166964420) is 3,3,5-trimethyl-5-(propan-2-ylamino)heptan-2-one.
What is the SMILES notation for 3,3,5-trimethyl-5-(propan-2-ylamino)heptan-2-one?
The canonical SMILES for 3,3,5-trimethyl-5-(propan-2-ylamino)heptan-2-one is CCC(C)(CC(C)(C)C(C)=O)NC(C)C.
What is the InChIKey of 3,3,5-trimethyl-5-(propan-2-ylamino)heptan-2-one?
The InChIKey is QILSALAFEFPHKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27NO/c1-8-13(7,14-10(2)3)9-12(5,6)11(4)15/h10,14H,8-9H2,1-7H3.
What are the key properties of 3,3,5-trimethyl-5-(propan-2-ylamino)heptan-2-one?
3,3,5-trimethyl-5-(propan-2-ylamino)heptan-2-one has a molecular weight of 213.36 g/mol, XLogP of 3.16, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,5-trimethyl-5-(propan-2-ylamino)heptan-2-one is sourced from PubChem (CID 166964420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).