(5R)-1,5-diamino-7-methyltridecan-6-one

C14H30N2O — CID 129100220

IUPAC(5R)-1,5-diamino-7-methyltridecan-6-one
SMILESCCCCCCC(C)C(=O)[C@H](N)CCCCN
InChIInChI=1S/C14H30N2O/c1-3-4-5-6-9-12(2)14(17)13(16)10-7-8-11-15/h12-13H,3-11,15-16H2,1-2H3/t12?,13-/m1/s1
InChIKeyKPRYRCCRBBGIJO-ZGTCLIOFSA-N
MW242.41 g/mol
LogP2.62
Rot. Bonds11

About (5R)-1,5-diamino-7-methyltridecan-6-one

(5R)-1,5-diamino-7-methyltridecan-6-one (PubChem CID 129100220) has the molecular formula C14H30N2O and a molecular weight of 242.41 g/mol. Its IUPAC name is (5R)-1,5-diamino-7-methyltridecan-6-one.

Molecular Properties

Compound Name(5R)-1,5-diamino-7-methyltridecan-6-one
PubChem CID129100220
Molecular FormulaC14H30N2O
Molecular Weight242.41 g/mol
Exact Mass242.24
IUPAC Name(5R)-1,5-diamino-7-methyltridecan-6-one
SMILESCCCCCCC(C)C(=O)[C@H](N)CCCCN
InChIInChI=1S/C14H30N2O/c1-3-4-5-6-9-12(2)14(17)13(16)10-7-8-11-15/h12-13H,3-11,15-16H2,1-2H3/t12?,13-/m1/s1
InChIKeyKPRYRCCRBBGIJO-ZGTCLIOFSA-N
XLogP2.62
TPSA69.11 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.41
LogP ≤ 52.62
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

hexadecan-2-yl (2S)-2,6-diaminohexanoate
CID 56638028
(4S)-4-amino-2-methylnonan-3-one
CID 89254495
sodium;2,6-diaminohexanoic acid;dodecane
CID 174884182
octadecyl (2R)-2,6-diaminohexanoate
CID 98551343
nonadecyl (2S)-2,6-diaminohexanoate
CID 54272011
2,4-dimethyldecan-3-one
CID 79298815
methyl (2S)-6-amino-2-methylhexanoate;methyl (2S)-2-methylheptanoate
CID 161175791
octyl (2S)-2,6-diaminohexanoate;dihydrochloride
CID 157427819
(2R)-2,6-diamino-N-dodecylhexanamide
CID 10663029
(2S)-2,6-diamino-N-hexadecylhexanamide
CID 10595298
6-amino-2-[[(2S)-2-aminoheptanoyl]amino]hexanoic acid
CID 126760734
6-amino-2-methylhexanoic acid;2-methylhexanoic acid
CID 157205316

Frequently Asked Questions

What is the IUPAC name of (5R)-1,5-diamino-7-methyltridecan-6-one?
The IUPAC name of (5R)-1,5-diamino-7-methyltridecan-6-one (CID 129100220) is (5R)-1,5-diamino-7-methyltridecan-6-one.
What is the SMILES notation for (5R)-1,5-diamino-7-methyltridecan-6-one?
The canonical SMILES for (5R)-1,5-diamino-7-methyltridecan-6-one is CCCCCCC(C)C(=O)[C@H](N)CCCCN.
What is the InChIKey of (5R)-1,5-diamino-7-methyltridecan-6-one?
The InChIKey is KPRYRCCRBBGIJO-ZGTCLIOFSA-N. The full InChI is InChI=1S/C14H30N2O/c1-3-4-5-6-9-12(2)14(17)13(16)10-7-8-11-15/h12-13H,3-11,15-16H2,1-2H3/t12?,13-/m1/s1.
What are the key properties of (5R)-1,5-diamino-7-methyltridecan-6-one?
(5R)-1,5-diamino-7-methyltridecan-6-one has a molecular weight of 242.41 g/mol, XLogP of 2.62, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-1,5-diamino-7-methyltridecan-6-one is sourced from PubChem (CID 129100220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).