2-methyl-1-[4-(propan-2-ylamino)cycloheptyl]propan-1-one

C14H27NO — CID 57007530

IUPAC2-methyl-1-[4-(propan-2-ylamino)cycloheptyl]propan-1-one
SMILESCC(C)NC1CCCC(C(=O)C(C)C)CC1
InChIInChI=1S/C14H27NO/c1-10(2)14(16)12-6-5-7-13(9-8-12)15-11(3)4/h10-13,15H,5-9H2,1-4H3
InChIKeyALLGUNKCJXIJNV-UHFFFAOYSA-N
MW225.38 g/mol
LogP3.16
Rot. Bonds4

About 2-methyl-1-[4-(propan-2-ylamino)cycloheptyl]propan-1-one

2-methyl-1-[4-(propan-2-ylamino)cycloheptyl]propan-1-one (PubChem CID 57007530) has the molecular formula C14H27NO and a molecular weight of 225.38 g/mol. Its IUPAC name is 2-methyl-1-[4-(propan-2-ylamino)cycloheptyl]propan-1-one.

Molecular Properties

Compound Name2-methyl-1-[4-(propan-2-ylamino)cycloheptyl]propan-1-one
PubChem CID57007530
Molecular FormulaC14H27NO
Molecular Weight225.38 g/mol
Exact Mass225.21
IUPAC Name2-methyl-1-[4-(propan-2-ylamino)cycloheptyl]propan-1-one
SMILESCC(C)NC1CCCC(C(=O)C(C)C)CC1
InChIInChI=1S/C14H27NO/c1-10(2)14(16)12-6-5-7-13(9-8-12)15-11(3)4/h10-13,15H,5-9H2,1-4H3
InChIKeyALLGUNKCJXIJNV-UHFFFAOYSA-N
XLogP3.16
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.38
LogP ≤ 53.16
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
2-(Pyrrolidin-2-yl)cycloheptan-1-one
CID 20552434
5,6-Dimethyl-7-(methylamino)octane-2,3-dione
CID 20644971
1-(1,2,3,3a,4,5,6,7,8,8a-Decahydrocyclohepta[b]pyrrol-2-yl)ethanone
CID 20678659
1-(2,3,3a,4,5,6,7,8,9,9a-decahydro-1H-cycloocta[b]pyrrol-2-yl)ethanone
CID 20678660
2-Methyl-8-(propan-2-ylamino)octan-3-one
CID 20736426
2-Methyl-1-[2-[(propan-2-ylamino)methyl]cyclohexyl]propan-1-one
CID 21305164
2-Methyl-7-(propan-2-ylamino)heptan-3-one
CID 21305197
1-[4-(Methylamino)cyclohexyl]ethanone
CID 22083192
2-Methyl-1-(6-methylpiperidin-2-yl)butan-1-one
CID 22620154
2-Methyl-7-(propan-2-ylamino)octane-3,6-dione
CID 22887942
2-Methyl-1-[1-(propan-2-ylamino)cyclohexyl]propan-1-one
CID 22893117

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[4-(propan-2-ylamino)cycloheptyl]propan-1-one?
The IUPAC name of 2-methyl-1-[4-(propan-2-ylamino)cycloheptyl]propan-1-one (CID 57007530) is 2-methyl-1-[4-(propan-2-ylamino)cycloheptyl]propan-1-one.
What is the SMILES notation for 2-methyl-1-[4-(propan-2-ylamino)cycloheptyl]propan-1-one?
The canonical SMILES for 2-methyl-1-[4-(propan-2-ylamino)cycloheptyl]propan-1-one is CC(C)NC1CCCC(C(=O)C(C)C)CC1.
What is the InChIKey of 2-methyl-1-[4-(propan-2-ylamino)cycloheptyl]propan-1-one?
The InChIKey is ALLGUNKCJXIJNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27NO/c1-10(2)14(16)12-6-5-7-13(9-8-12)15-11(3)4/h10-13,15H,5-9H2,1-4H3.
What are the key properties of 2-methyl-1-[4-(propan-2-ylamino)cycloheptyl]propan-1-one?
2-methyl-1-[4-(propan-2-ylamino)cycloheptyl]propan-1-one has a molecular weight of 225.38 g/mol, XLogP of 3.16, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[4-(propan-2-ylamino)cycloheptyl]propan-1-one is sourced from PubChem (CID 57007530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).