(4S)-8-(diethylamino)-4-(methylamino)octan-3-one

C13H28N2O — CID 178037251

IUPAC(4S)-8-(diethylamino)-4-(methylamino)octan-3-one
SMILESCCC(=O)[C@H](CCCCN(CC)CC)NC
InChIInChI=1S/C13H28N2O/c1-5-13(16)12(14-4)10-8-9-11-15(6-2)7-3/h12,14H,5-11H2,1-4H3/t12-/m0/s1
InChIKeyWPDBSBBPAHVFIW-LBPRGKRZSA-N
MW228.38 g/mol
LogP2.07
Rot. Bonds10

About (4S)-8-(diethylamino)-4-(methylamino)octan-3-one

(4S)-8-(diethylamino)-4-(methylamino)octan-3-one (PubChem CID 178037251) has the molecular formula C13H28N2O and a molecular weight of 228.38 g/mol. Its IUPAC name is (4S)-8-(diethylamino)-4-(methylamino)octan-3-one.

Molecular Properties

Compound Name(4S)-8-(diethylamino)-4-(methylamino)octan-3-one
PubChem CID178037251
Molecular FormulaC13H28N2O
Molecular Weight228.38 g/mol
Exact Mass228.22
IUPAC Name(4S)-8-(diethylamino)-4-(methylamino)octan-3-one
SMILESCCC(=O)[C@H](CCCCN(CC)CC)NC
InChIInChI=1S/C13H28N2O/c1-5-13(16)12(14-4)10-8-9-11-15(6-2)7-3/h12,14H,5-11H2,1-4H3/t12-/m0/s1
InChIKeyWPDBSBBPAHVFIW-LBPRGKRZSA-N
XLogP2.07
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.38
LogP ≤ 52.07
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

(3S)-7-(diethylamino)-3-(methylamino)heptan-2-one
CID 170287078
(4S)-8-(dimethylamino)-4-(methylamino)octan-3-one;molecular hydrogen
CID 178037291
N,N-diethyl-7-methyloctan-1-amine
CID 140640735
N,N-diethyl-15-methylhexadecan-1-amine
CID 139723585
N,N-diethyl-16-methylheptadecan-1-amine
CID 22925563
N-[5-(methylamino)-6-oxooctyl]hexadecanamide
CID 164856658
methyl 4-[butyl(ethyl)amino]-2-(methylamino)butanoate
CID 63028145
N-[5-(diethylamino)pentan-2-yl]propanamide
CID 60707685
(2S)-2-amino-6-(diethylamino)hexanoic acid
CID 53320301
7-(diethylamino)heptan-2-ol
CID 168866586
2-deuteriooxycarbonyl-6-(diethylamino)hexanoic acid
CID 175833468
2-[4-(diethylamino)butyl]butanedioic acid
CID 71543980

Frequently Asked Questions

What is the IUPAC name of (4S)-8-(diethylamino)-4-(methylamino)octan-3-one?
The IUPAC name of (4S)-8-(diethylamino)-4-(methylamino)octan-3-one (CID 178037251) is (4S)-8-(diethylamino)-4-(methylamino)octan-3-one.
What is the SMILES notation for (4S)-8-(diethylamino)-4-(methylamino)octan-3-one?
The canonical SMILES for (4S)-8-(diethylamino)-4-(methylamino)octan-3-one is CCC(=O)[C@H](CCCCN(CC)CC)NC.
What is the InChIKey of (4S)-8-(diethylamino)-4-(methylamino)octan-3-one?
The InChIKey is WPDBSBBPAHVFIW-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H28N2O/c1-5-13(16)12(14-4)10-8-9-11-15(6-2)7-3/h12,14H,5-11H2,1-4H3/t12-/m0/s1.
What are the key properties of (4S)-8-(diethylamino)-4-(methylamino)octan-3-one?
(4S)-8-(diethylamino)-4-(methylamino)octan-3-one has a molecular weight of 228.38 g/mol, XLogP of 2.07, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-8-(diethylamino)-4-(methylamino)octan-3-one is sourced from PubChem (CID 178037251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).