3-amino-1-[(2R,5R)-5-methyl-2-propan-2-ylazepan-1-yl]propan-1-one

C13H26N2O — CID 99849531

IUPAC3-amino-1-[(2R,5R)-5-methyl-2-propan-2-ylazepan-1-yl]propan-1-one
SMILESCC(C)[C@H]1CC[C@@H](C)CCN1C(=O)CCN
InChIInChI=1S/C13H26N2O/c1-10(2)12-5-4-11(3)7-9-15(12)13(16)6-8-14/h10-12H,4-9,14H2,1-3H3/t11-,12-/m1/s1
InChIKeyUZUBWYDNMRWJJB-VXGBXAGGSA-N
MW226.36 g/mol
LogP2.01
Rot. Bonds3

About 3-amino-1-[(2R,5R)-5-methyl-2-propan-2-ylazepan-1-yl]propan-1-one

3-amino-1-[(2R,5R)-5-methyl-2-propan-2-ylazepan-1-yl]propan-1-one (PubChem CID 99849531) has the molecular formula C13H26N2O and a molecular weight of 226.36 g/mol. Its IUPAC name is 3-amino-1-[(2R,5R)-5-methyl-2-propan-2-ylazepan-1-yl]propan-1-one.

Molecular Properties

Compound Name3-amino-1-[(2R,5R)-5-methyl-2-propan-2-ylazepan-1-yl]propan-1-one
PubChem CID99849531
Molecular FormulaC13H26N2O
Molecular Weight226.36 g/mol
Exact Mass226.20
IUPAC Name3-amino-1-[(2R,5R)-5-methyl-2-propan-2-ylazepan-1-yl]propan-1-one
SMILESCC(C)[C@H]1CC[C@@H](C)CCN1C(=O)CCN
InChIInChI=1S/C13H26N2O/c1-10(2)12-5-4-11(3)7-9-15(12)13(16)6-8-14/h10-12H,4-9,14H2,1-3H3/t11-,12-/m1/s1
InChIKeyUZUBWYDNMRWJJB-VXGBXAGGSA-N
XLogP2.01
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.36
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-amino-1-[(2S)-2-propan-2-ylpyrrolidin-1-yl]propan-1-one
CID 124508505
1-(3-aminopropanoyl)-4-methylpiperidine-2-carboxylic acid
CID 115867436
2-[(3-methyl-1,2,4-oxadiazol-5-yl)methoxy]-1-(5-methyl-2-propan-2-ylazepan-1-yl)ethanone
CID 102557466
5,5-diethyl-3-[2-(5-methyl-2-propan-2-ylazepan-1-yl)-2-oxoethyl]imidazolidine-2,4-dione
CID 86965968
methyl 4-(5-methyl-2-propan-2-ylazepan-1-yl)butanoate
CID 86966664
3-methoxy-4-[2-(5-methyl-2-propan-2-ylazepan-1-yl)-2-oxoethoxy]benzonitrile
CID 86965897
3-amino-1-(2-methylpiperidin-1-yl)propan-1-one
CID 16796103
1-[2-(aminomethyl)-4-methylpiperidin-1-yl]-4-methylpentan-1-one
CID 103440808
methyl 4-oxo-4-(2-propan-2-ylpyrrolidin-1-yl)butanoate
CID 76708874
1-(2-propan-2-ylazetidin-1-yl)ethanone
CID 131133539
5-amino-6-[(2S,5R)-5-methyl-2-propan-2-ylazepane-1-carbonyl]-1H-pyrimidine-2,4-dione
CID 95930717
3-cyclohexyl-1-[(2R)-2-propan-2-ylpiperidin-1-yl]propan-1-one
CID 99808840

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-[(2R,5R)-5-methyl-2-propan-2-ylazepan-1-yl]propan-1-one?
The IUPAC name of 3-amino-1-[(2R,5R)-5-methyl-2-propan-2-ylazepan-1-yl]propan-1-one (CID 99849531) is 3-amino-1-[(2R,5R)-5-methyl-2-propan-2-ylazepan-1-yl]propan-1-one.
What is the SMILES notation for 3-amino-1-[(2R,5R)-5-methyl-2-propan-2-ylazepan-1-yl]propan-1-one?
The canonical SMILES for 3-amino-1-[(2R,5R)-5-methyl-2-propan-2-ylazepan-1-yl]propan-1-one is CC(C)[C@H]1CC[C@@H](C)CCN1C(=O)CCN.
What is the InChIKey of 3-amino-1-[(2R,5R)-5-methyl-2-propan-2-ylazepan-1-yl]propan-1-one?
The InChIKey is UZUBWYDNMRWJJB-VXGBXAGGSA-N. The full InChI is InChI=1S/C13H26N2O/c1-10(2)12-5-4-11(3)7-9-15(12)13(16)6-8-14/h10-12H,4-9,14H2,1-3H3/t11-,12-/m1/s1.
What are the key properties of 3-amino-1-[(2R,5R)-5-methyl-2-propan-2-ylazepan-1-yl]propan-1-one?
3-amino-1-[(2R,5R)-5-methyl-2-propan-2-ylazepan-1-yl]propan-1-one has a molecular weight of 226.36 g/mol, XLogP of 2.01, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-[(2R,5R)-5-methyl-2-propan-2-ylazepan-1-yl]propan-1-one is sourced from PubChem (CID 99849531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).