(3S)-3-(ethylamino)-7-(methylamino)heptan-2-one

C10H22N2O — CID 122647658

IUPAC(3S)-3-(ethylamino)-7-(methylamino)heptan-2-one
SMILESCCN[C@@H](CCCCNC)C(C)=O
InChIInChI=1S/C10H22N2O/c1-4-12-10(9(2)13)7-5-6-8-11-3/h10-12H,4-8H2,1-3H3/t10-/m0/s1
InChIKeyNYLJJNQLQQWGPW-JTQLQIEISA-N
MW186.30 g/mol
LogP0.94
Rot. Bonds8

About (3S)-3-(ethylamino)-7-(methylamino)heptan-2-one

(3S)-3-(ethylamino)-7-(methylamino)heptan-2-one (PubChem CID 122647658) has the molecular formula C10H22N2O and a molecular weight of 186.30 g/mol. Its IUPAC name is (3S)-3-(ethylamino)-7-(methylamino)heptan-2-one.

Molecular Properties

Compound Name(3S)-3-(ethylamino)-7-(methylamino)heptan-2-one
PubChem CID122647658
Molecular FormulaC10H22N2O
Molecular Weight186.30 g/mol
Exact Mass186.17
IUPAC Name(3S)-3-(ethylamino)-7-(methylamino)heptan-2-one
SMILESCCN[C@@H](CCCCNC)C(C)=O
InChIInChI=1S/C10H22N2O/c1-4-12-10(9(2)13)7-5-6-8-11-3/h10-12H,4-8H2,1-3H3/t10-/m0/s1
InChIKeyNYLJJNQLQQWGPW-JTQLQIEISA-N
XLogP0.94
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.30
LogP ≤ 50.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[5-(ethylamino)-6-oxoheptyl]-2-methyl-6-(methylamino)hexanamide
CID 90364828
3,7-bis(ethylamino)heptan-2-one
CID 143994128
(3R)-3,7-bis(methylamino)heptan-2-one
CID 91227284
ethane;3-(ethylamino)hexan-2-one
CID 142933892
3-hydrazinyl-6-(methylamino)hexan-2-one
CID 155029224
N-ethyl-6-(methylamino)-2-(propanoylamino)hexanamide
CID 88975780
(3S)-7-(methylamino)-3-propylheptan-2-one
CID 159849059
(2R)-6-acetamido-2-(ethylamino)hexanoic acid
CID 89026555
N,2-dimethyl-6-(methylamino)hexanamide
CID 153084375
6-(methylamino)-2-(methylcarbamoylamino)hexanoic acid
CID 20593439
4-(ethylamino)-5-oxohexanal
CID 155034018
2-methyl-8-(methylamino)-4-(propan-2-ylamino)octan-3-one
CID 139435461

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(ethylamino)-7-(methylamino)heptan-2-one?
The IUPAC name of (3S)-3-(ethylamino)-7-(methylamino)heptan-2-one (CID 122647658) is (3S)-3-(ethylamino)-7-(methylamino)heptan-2-one.
What is the SMILES notation for (3S)-3-(ethylamino)-7-(methylamino)heptan-2-one?
The canonical SMILES for (3S)-3-(ethylamino)-7-(methylamino)heptan-2-one is CCN[C@@H](CCCCNC)C(C)=O.
What is the InChIKey of (3S)-3-(ethylamino)-7-(methylamino)heptan-2-one?
The InChIKey is NYLJJNQLQQWGPW-JTQLQIEISA-N. The full InChI is InChI=1S/C10H22N2O/c1-4-12-10(9(2)13)7-5-6-8-11-3/h10-12H,4-8H2,1-3H3/t10-/m0/s1.
What are the key properties of (3S)-3-(ethylamino)-7-(methylamino)heptan-2-one?
(3S)-3-(ethylamino)-7-(methylamino)heptan-2-one has a molecular weight of 186.30 g/mol, XLogP of 0.94, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(ethylamino)-7-(methylamino)heptan-2-one is sourced from PubChem (CID 122647658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).