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

C15H29NO — CID 57121259

IUPAC2-methyl-1-[4-(propan-2-ylamino)cycloheptyl]butan-1-one
SMILESCCC(C)C(=O)C1CCCC(NC(C)C)CC1
InChIInChI=1S/C15H29NO/c1-5-12(4)15(17)13-7-6-8-14(10-9-13)16-11(2)3/h11-14,16H,5-10H2,1-4H3
InChIKeyDUELTQDKRYWXBM-UHFFFAOYSA-N
MW239.40 g/mol
LogP3.55
Rot. Bonds5

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

2-methyl-1-[4-(propan-2-ylamino)cycloheptyl]butan-1-one (PubChem CID 57121259) has the molecular formula C15H29NO and a molecular weight of 239.40 g/mol. Its IUPAC name is 2-methyl-1-[4-(propan-2-ylamino)cycloheptyl]butan-1-one.

Molecular Properties

Compound Name2-methyl-1-[4-(propan-2-ylamino)cycloheptyl]butan-1-one
PubChem CID57121259
Molecular FormulaC15H29NO
Molecular Weight239.40 g/mol
Exact Mass239.22
IUPAC Name2-methyl-1-[4-(propan-2-ylamino)cycloheptyl]butan-1-one
SMILESCCC(C)C(=O)C1CCCC(NC(C)C)CC1
InChIInChI=1S/C15H29NO/c1-5-12(4)15(17)13-7-6-8-14(10-9-13)16-11(2)3/h11-14,16H,5-10H2,1-4H3
InChIKeyDUELTQDKRYWXBM-UHFFFAOYSA-N
XLogP3.55
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.40
LogP ≤ 53.55
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]butan-1-one?
The IUPAC name of 2-methyl-1-[4-(propan-2-ylamino)cycloheptyl]butan-1-one (CID 57121259) is 2-methyl-1-[4-(propan-2-ylamino)cycloheptyl]butan-1-one.
What is the SMILES notation for 2-methyl-1-[4-(propan-2-ylamino)cycloheptyl]butan-1-one?
The canonical SMILES for 2-methyl-1-[4-(propan-2-ylamino)cycloheptyl]butan-1-one is CCC(C)C(=O)C1CCCC(NC(C)C)CC1.
What is the InChIKey of 2-methyl-1-[4-(propan-2-ylamino)cycloheptyl]butan-1-one?
The InChIKey is DUELTQDKRYWXBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29NO/c1-5-12(4)15(17)13-7-6-8-14(10-9-13)16-11(2)3/h11-14,16H,5-10H2,1-4H3.
What are the key properties of 2-methyl-1-[4-(propan-2-ylamino)cycloheptyl]butan-1-one?
2-methyl-1-[4-(propan-2-ylamino)cycloheptyl]butan-1-one has a molecular weight of 239.40 g/mol, XLogP of 3.55, 5 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]butan-1-one is sourced from PubChem (CID 57121259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).