1-(azocan-1-yl)-3-(ethylamino)-2-methylpropan-1-one

C13H26N2O — CID 62852509

IUPAC1-(azocan-1-yl)-3-(ethylamino)-2-methylpropan-1-one
SMILESCCNCC(C)C(=O)N1CCCCCCC1
InChIInChI=1S/C13H26N2O/c1-3-14-11-12(2)13(16)15-9-7-5-4-6-8-10-15/h12,14H,3-11H2,1-2H3
InChIKeyPGRRCHDUBREHFL-UHFFFAOYSA-N
MW226.36 g/mol
LogP2.02
Rot. Bonds4

About 1-(azocan-1-yl)-3-(ethylamino)-2-methylpropan-1-one

1-(azocan-1-yl)-3-(ethylamino)-2-methylpropan-1-one (PubChem CID 62852509) has the molecular formula C13H26N2O and a molecular weight of 226.36 g/mol. Its IUPAC name is 1-(azocan-1-yl)-3-(ethylamino)-2-methylpropan-1-one.

Molecular Properties

Compound Name1-(azocan-1-yl)-3-(ethylamino)-2-methylpropan-1-one
PubChem CID62852509
Molecular FormulaC13H26N2O
Molecular Weight226.36 g/mol
Exact Mass226.20
IUPAC Name1-(azocan-1-yl)-3-(ethylamino)-2-methylpropan-1-one
SMILESCCNCC(C)C(=O)N1CCCCCCC1
InChIInChI=1S/C13H26N2O/c1-3-14-11-12(2)13(16)15-9-7-5-4-6-8-10-15/h12,14H,3-11H2,1-2H3
InChIKeyPGRRCHDUBREHFL-UHFFFAOYSA-N
XLogP2.02
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.36
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(4-acetyl-1,4-diazepan-1-yl)-3-(ethylamino)-2-methylpropan-1-one
CID 62839640
1-[3-(ethylamino)-2-methylpropanoyl]-N-methylpiperidine-3-carboxamide
CID 103195276
3-(ethylamino)-2-methyl-1-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]propan-1-one
CID 62854000
3-(ethylamino)-1-[4-(1-hydroxyethyl)piperidin-1-yl]-2-methylpropan-1-one
CID 106835868
1-(4-cyclopropylpiperazin-1-yl)-3-(ethylamino)-2-methylpropan-1-one
CID 62851691
4-[3-(ethylamino)-2-methylpropanoyl]-1,4-diazepan-2-one
CID 65366124
4-ethyl-1-[3-(ethylamino)-2-methylpropanoyl]piperidine-4-carboxylic acid
CID 55177384
3-(ethylamino)-1-(3-methoxypiperidin-1-yl)-2-methylpropan-1-one
CID 102957635
1-(3,6-dihydro-2H-pyridin-1-yl)-3-(ethylamino)-2-methylpropan-1-one
CID 114408986
3-(ethylamino)-1-(2-ethylazepan-1-yl)-2-methylpropan-1-one
CID 104689693
3-(ethylamino)-2-methyl-1-(3,4,5-trimethylpiperazin-1-yl)propan-1-one
CID 114536739
1-[3-(ethylamino)-2-methylpropanoyl]azepane-2-carboxylic acid
CID 64564263

Frequently Asked Questions

What is the IUPAC name of 1-(azocan-1-yl)-3-(ethylamino)-2-methylpropan-1-one?
The IUPAC name of 1-(azocan-1-yl)-3-(ethylamino)-2-methylpropan-1-one (CID 62852509) is 1-(azocan-1-yl)-3-(ethylamino)-2-methylpropan-1-one.
What is the SMILES notation for 1-(azocan-1-yl)-3-(ethylamino)-2-methylpropan-1-one?
The canonical SMILES for 1-(azocan-1-yl)-3-(ethylamino)-2-methylpropan-1-one is CCNCC(C)C(=O)N1CCCCCCC1.
What is the InChIKey of 1-(azocan-1-yl)-3-(ethylamino)-2-methylpropan-1-one?
The InChIKey is PGRRCHDUBREHFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N2O/c1-3-14-11-12(2)13(16)15-9-7-5-4-6-8-10-15/h12,14H,3-11H2,1-2H3.
What are the key properties of 1-(azocan-1-yl)-3-(ethylamino)-2-methylpropan-1-one?
1-(azocan-1-yl)-3-(ethylamino)-2-methylpropan-1-one has a molecular weight of 226.36 g/mol, XLogP of 2.02, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azocan-1-yl)-3-(ethylamino)-2-methylpropan-1-one is sourced from PubChem (CID 62852509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).