4-amino-3-methyl-1-(4-propan-2-ylazepan-1-yl)butan-1-one

C14H28N2O — CID 81079619

IUPAC4-amino-3-methyl-1-(4-propan-2-ylazepan-1-yl)butan-1-one
SMILESCC(CN)CC(=O)N1CCCC(C(C)C)CC1
InChIInChI=1S/C14H28N2O/c1-11(2)13-5-4-7-16(8-6-13)14(17)9-12(3)10-15/h11-13H,4-10,15H2,1-3H3
InChIKeyPQDUGPYPSYQOIN-UHFFFAOYSA-N
MW240.39 g/mol
LogP2.26
Rot. Bonds4

About 4-amino-3-methyl-1-(4-propan-2-ylazepan-1-yl)butan-1-one

4-amino-3-methyl-1-(4-propan-2-ylazepan-1-yl)butan-1-one (PubChem CID 81079619) has the molecular formula C14H28N2O and a molecular weight of 240.39 g/mol. Its IUPAC name is 4-amino-3-methyl-1-(4-propan-2-ylazepan-1-yl)butan-1-one.

Molecular Properties

Compound Name4-amino-3-methyl-1-(4-propan-2-ylazepan-1-yl)butan-1-one
PubChem CID81079619
Molecular FormulaC14H28N2O
Molecular Weight240.39 g/mol
Exact Mass240.22
IUPAC Name4-amino-3-methyl-1-(4-propan-2-ylazepan-1-yl)butan-1-one
SMILESCC(CN)CC(=O)N1CCCC(C(C)C)CC1
InChIInChI=1S/C14H28N2O/c1-11(2)13-5-4-7-16(8-6-13)14(17)9-12(3)10-15/h11-13H,4-10,15H2,1-3H3
InChIKeyPQDUGPYPSYQOIN-UHFFFAOYSA-N
XLogP2.26
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.39
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-amino-3-methyl-1-pyrrolidin-1-ylbutan-1-one
CID 81070855
4-amino-1-[4-(cyclopropanecarbonyl)piperazin-1-yl]-3-methylbutan-1-one
CID 81087263
4-amino-1-(3-hydroxypyrrolidin-1-yl)-3-methylbutan-1-one
CID 81080868
4-amino-1-[3-(methoxymethyl)piperidin-1-yl]-3-methylbutan-1-one
CID 103810666
4-amino-1-(4-ethylpiperazin-1-yl)-3-methylbutan-1-one
CID 81071277
3-[1-(4-amino-3-methylbutanoyl)piperidin-4-yl]propanoic acid
CID 81087927
N-ethyl-N-methyl-4-propan-2-ylazepane-1-carboxamide
CID 116656255
4-amino-3-methyl-1-[4-[[methyl(propan-2-yl)amino]methyl]piperidin-1-yl]butan-1-one
CID 81087005
4-amino-3-methyl-1-piperazin-1-ylbutan-1-one
CID 81072124
2-[1-(methylamino)cyclohexyl]-1-(4-propan-2-ylazepan-1-yl)ethanone
CID 65242623
2-hydroxy-1-(4-propan-2-ylpiperidin-1-yl)ethanone
CID 20811818
4-amino-1-(3-azaspiro[5.5]undecan-3-yl)-3-methylbutan-1-one
CID 81079240

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-methyl-1-(4-propan-2-ylazepan-1-yl)butan-1-one?
The IUPAC name of 4-amino-3-methyl-1-(4-propan-2-ylazepan-1-yl)butan-1-one (CID 81079619) is 4-amino-3-methyl-1-(4-propan-2-ylazepan-1-yl)butan-1-one.
What is the SMILES notation for 4-amino-3-methyl-1-(4-propan-2-ylazepan-1-yl)butan-1-one?
The canonical SMILES for 4-amino-3-methyl-1-(4-propan-2-ylazepan-1-yl)butan-1-one is CC(CN)CC(=O)N1CCCC(C(C)C)CC1.
What is the InChIKey of 4-amino-3-methyl-1-(4-propan-2-ylazepan-1-yl)butan-1-one?
The InChIKey is PQDUGPYPSYQOIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28N2O/c1-11(2)13-5-4-7-16(8-6-13)14(17)9-12(3)10-15/h11-13H,4-10,15H2,1-3H3.
What are the key properties of 4-amino-3-methyl-1-(4-propan-2-ylazepan-1-yl)butan-1-one?
4-amino-3-methyl-1-(4-propan-2-ylazepan-1-yl)butan-1-one has a molecular weight of 240.39 g/mol, XLogP of 2.26, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-methyl-1-(4-propan-2-ylazepan-1-yl)butan-1-one is sourced from PubChem (CID 81079619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).