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

C16H31NO — CID 57077718

IUPAC1-[4-[(2-methylpropylamino)methyl]cycloheptyl]butan-1-one
SMILESCCCC(=O)C1CCCC(CNCC(C)C)CC1
InChIInChI=1S/C16H31NO/c1-4-6-16(18)15-8-5-7-14(9-10-15)12-17-11-13(2)3/h13-15,17H,4-12H2,1-3H3
InChIKeyLSTDHVIQVOBDKJ-UHFFFAOYSA-N
MW253.43 g/mol
LogP3.80
Rot. Bonds7

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

1-[4-[(2-methylpropylamino)methyl]cycloheptyl]butan-1-one (PubChem CID 57077718) has the molecular formula C16H31NO and a molecular weight of 253.43 g/mol. Its IUPAC name is 1-[4-[(2-methylpropylamino)methyl]cycloheptyl]butan-1-one.

Molecular Properties

Compound Name1-[4-[(2-methylpropylamino)methyl]cycloheptyl]butan-1-one
PubChem CID57077718
Molecular FormulaC16H31NO
Molecular Weight253.43 g/mol
Exact Mass253.24
IUPAC Name1-[4-[(2-methylpropylamino)methyl]cycloheptyl]butan-1-one
SMILESCCCC(=O)C1CCCC(CNCC(C)C)CC1
InChIInChI=1S/C16H31NO/c1-4-6-16(18)15-8-5-7-14(9-10-15)12-17-11-13(2)3/h13-15,17H,4-12H2,1-3H3
InChIKeyLSTDHVIQVOBDKJ-UHFFFAOYSA-N
XLogP3.80
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.43
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2-methylpropylamino)methyl]cycloheptyl]butan-1-one?
The IUPAC name of 1-[4-[(2-methylpropylamino)methyl]cycloheptyl]butan-1-one (CID 57077718) is 1-[4-[(2-methylpropylamino)methyl]cycloheptyl]butan-1-one.
What is the SMILES notation for 1-[4-[(2-methylpropylamino)methyl]cycloheptyl]butan-1-one?
The canonical SMILES for 1-[4-[(2-methylpropylamino)methyl]cycloheptyl]butan-1-one is CCCC(=O)C1CCCC(CNCC(C)C)CC1.
What is the InChIKey of 1-[4-[(2-methylpropylamino)methyl]cycloheptyl]butan-1-one?
The InChIKey is LSTDHVIQVOBDKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31NO/c1-4-6-16(18)15-8-5-7-14(9-10-15)12-17-11-13(2)3/h13-15,17H,4-12H2,1-3H3.
What are the key properties of 1-[4-[(2-methylpropylamino)methyl]cycloheptyl]butan-1-one?
1-[4-[(2-methylpropylamino)methyl]cycloheptyl]butan-1-one has a molecular weight of 253.43 g/mol, XLogP of 3.80, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2-methylpropylamino)methyl]cycloheptyl]butan-1-one is sourced from PubChem (CID 57077718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).