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

C12H26N2O — CID 170287078

IUPAC(3S)-7-(diethylamino)-3-(methylamino)heptan-2-one
SMILESCCN(CC)CCCC[C@H](NC)C(C)=O
InChIInChI=1S/C12H26N2O/c1-5-14(6-2)10-8-7-9-12(13-4)11(3)15/h12-13H,5-10H2,1-4H3/t12-/m0/s1
InChIKeyQMHQZCZRBUNFFT-LBPRGKRZSA-N
MW214.35 g/mol
LogP1.68
Rot. Bonds9

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

(3S)-7-(diethylamino)-3-(methylamino)heptan-2-one (PubChem CID 170287078) has the molecular formula C12H26N2O and a molecular weight of 214.35 g/mol. Its IUPAC name is (3S)-7-(diethylamino)-3-(methylamino)heptan-2-one.

Molecular Properties

Compound Name(3S)-7-(diethylamino)-3-(methylamino)heptan-2-one
PubChem CID170287078
Molecular FormulaC12H26N2O
Molecular Weight214.35 g/mol
Exact Mass214.20
IUPAC Name(3S)-7-(diethylamino)-3-(methylamino)heptan-2-one
SMILESCCN(CC)CCCC[C@H](NC)C(C)=O
InChIInChI=1S/C12H26N2O/c1-5-14(6-2)10-8-7-9-12(13-4)11(3)15/h12-13H,5-10H2,1-4H3/t12-/m0/s1
InChIKeyQMHQZCZRBUNFFT-LBPRGKRZSA-N
XLogP1.68
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.35
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4S)-8-(diethylamino)-4-(methylamino)octan-3-one
CID 178037251
3-(methylamino)nonan-2-one
CID 21024660
7-amino-3-(methylamino)heptan-2-one;ethane
CID 153401274
(3R)-3,7-bis(methylamino)heptan-2-one
CID 91227284
CID 171042672
CID 171042672
(3S)-6-amino-3-(methylamino)hexan-2-one
CID 59098893
(2S)-2-amino-6-(diethylamino)hexanoic acid
CID 53320301
N-[5-(methylamino)-6-oxoheptyl]acetamide
CID 72531046
N-[(5R)-5-(methylamino)-6-oxoheptyl]propanamide
CID 170089451
CID 162056062
CID 162056062
ethane;2-[4-(methylamino)-5-oxohexyl]guanidine
CID 145328889
(3S)-5-hydroxy-3-(methylamino)pentan-2-one
CID 59960243

Frequently Asked Questions

What is the IUPAC name of (3S)-7-(diethylamino)-3-(methylamino)heptan-2-one?
The IUPAC name of (3S)-7-(diethylamino)-3-(methylamino)heptan-2-one (CID 170287078) is (3S)-7-(diethylamino)-3-(methylamino)heptan-2-one.
What is the SMILES notation for (3S)-7-(diethylamino)-3-(methylamino)heptan-2-one?
The canonical SMILES for (3S)-7-(diethylamino)-3-(methylamino)heptan-2-one is CCN(CC)CCCC[C@H](NC)C(C)=O.
What is the InChIKey of (3S)-7-(diethylamino)-3-(methylamino)heptan-2-one?
The InChIKey is QMHQZCZRBUNFFT-LBPRGKRZSA-N. The full InChI is InChI=1S/C12H26N2O/c1-5-14(6-2)10-8-7-9-12(13-4)11(3)15/h12-13H,5-10H2,1-4H3/t12-/m0/s1.
What are the key properties of (3S)-7-(diethylamino)-3-(methylamino)heptan-2-one?
(3S)-7-(diethylamino)-3-(methylamino)heptan-2-one has a molecular weight of 214.35 g/mol, XLogP of 1.68, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-7-(diethylamino)-3-(methylamino)heptan-2-one is sourced from PubChem (CID 170287078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).