(2S)-1,2-diaminotetradecan-3-one

C14H30N2O — CID 94859791

IUPAC(2S)-1,2-diaminotetradecan-3-one
SMILESCCCCCCCCCCCC(=O)[C@@H](N)CN
InChIInChI=1S/C14H30N2O/c1-2-3-4-5-6-7-8-9-10-11-14(17)13(16)12-15/h13H,2-12,15-16H2,1H3/t13-/m0/s1
InChIKeyJESAYQYBBWNZRF-ZDUSSCGKSA-N
MW242.41 g/mol
LogP2.76
Rot. Bonds12

About (2S)-1,2-diaminotetradecan-3-one

(2S)-1,2-diaminotetradecan-3-one (PubChem CID 94859791) has the molecular formula C14H30N2O and a molecular weight of 242.41 g/mol. Its IUPAC name is (2S)-1,2-diaminotetradecan-3-one.

Molecular Properties

Compound Name(2S)-1,2-diaminotetradecan-3-one
PubChem CID94859791
Molecular FormulaC14H30N2O
Molecular Weight242.41 g/mol
Exact Mass242.24
IUPAC Name(2S)-1,2-diaminotetradecan-3-one
SMILESCCCCCCCCCCCC(=O)[C@@H](N)CN
InChIInChI=1S/C14H30N2O/c1-2-3-4-5-6-7-8-9-10-11-14(17)13(16)12-15/h13H,2-12,15-16H2,1H3/t13-/m0/s1
InChIKeyJESAYQYBBWNZRF-ZDUSSCGKSA-N
XLogP2.76
TPSA69.11 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.41
LogP ≤ 52.76
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

(2S)-1,2-diaminoheptan-3-one
CID 157131527
trisodium;1,2-diaminooctadecan-3-one;triacetate
CID 173291245
2-amino-1-hydroxyoctadecan-3-one
CID 631
4-aminotetradec-1-en-5-one
CID 116606806
(2R)-2-amino-1-hydroxyoctadecan-3-one;hydrochloride
CID 56846070
1,2-diamino-8-hydroxyoctan-3-one
CID 139476042
4-amino-2-methyltetradecan-5-one
CID 116553430
19-aminooctatriacontane-18,21-dione
CID 163964320
(2S)-2,5-diamino-6-oxohenicosanoic acid
CID 22792812
3-(aminomethyl)hexadecan-4-one
CID 116575209
4-aminododec-1-yn-5-one
CID 116606528
2,4-diamino-5-oxodecanoic acid
CID 138595877

Frequently Asked Questions

What is the IUPAC name of (2S)-1,2-diaminotetradecan-3-one?
The IUPAC name of (2S)-1,2-diaminotetradecan-3-one (CID 94859791) is (2S)-1,2-diaminotetradecan-3-one.
What is the SMILES notation for (2S)-1,2-diaminotetradecan-3-one?
The canonical SMILES for (2S)-1,2-diaminotetradecan-3-one is CCCCCCCCCCCC(=O)[C@@H](N)CN.
What is the InChIKey of (2S)-1,2-diaminotetradecan-3-one?
The InChIKey is JESAYQYBBWNZRF-ZDUSSCGKSA-N. The full InChI is InChI=1S/C14H30N2O/c1-2-3-4-5-6-7-8-9-10-11-14(17)13(16)12-15/h13H,2-12,15-16H2,1H3/t13-/m0/s1.
What are the key properties of (2S)-1,2-diaminotetradecan-3-one?
(2S)-1,2-diaminotetradecan-3-one has a molecular weight of 242.41 g/mol, XLogP of 2.76, 12 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1,2-diaminotetradecan-3-one is sourced from PubChem (CID 94859791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).