(2S)-1-N-[(3R)-3-methylundecyl]propane-1,2-diamine

C15H34N2 — CID 165044309

IUPAC(2S)-1-N-[(3R)-3-methylundecyl]propane-1,2-diamine
SMILESCCCCCCCC[C@@H](C)CCNC[C@H](C)N
InChIInChI=1S/C15H34N2/c1-4-5-6-7-8-9-10-14(2)11-12-17-13-15(3)16/h14-15,17H,4-13,16H2,1-3H3/t14-,15+/m1/s1
InChIKeyOQGXLXPQYMBGFT-CABCVRRESA-N
MW242.45 g/mol
LogP3.70
Rot. Bonds12

About (2S)-1-N-[(3R)-3-methylundecyl]propane-1,2-diamine

(2S)-1-N-[(3R)-3-methylundecyl]propane-1,2-diamine (PubChem CID 165044309) has the molecular formula C15H34N2 and a molecular weight of 242.45 g/mol. Its IUPAC name is (2S)-1-N-[(3R)-3-methylundecyl]propane-1,2-diamine.

Molecular Properties

Compound Name(2S)-1-N-[(3R)-3-methylundecyl]propane-1,2-diamine
PubChem CID165044309
Molecular FormulaC15H34N2
Molecular Weight242.45 g/mol
Exact Mass242.27
IUPAC Name(2S)-1-N-[(3R)-3-methylundecyl]propane-1,2-diamine
SMILESCCCCCCCC[C@@H](C)CCNC[C@H](C)N
InChIInChI=1S/C15H34N2/c1-4-5-6-7-8-9-10-14(2)11-12-17-13-15(3)16/h14-15,17H,4-13,16H2,1-3H3/t14-,15+/m1/s1
InChIKeyOQGXLXPQYMBGFT-CABCVRRESA-N
XLogP3.70
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.45
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-methyl-N-(2-methylpropyl)octan-1-amine
CID 81019689
6-methylnonadecan-2-amine
CID 54497673
(11R,17S)-11,17-dimethylhentriacontane
CID 11762375
12,22-dimethylhexatriacontane
CID 6430382
10,18-dimethyloctacosane
CID 86203537
(7R)-7-methyltetradecane
CID 163036465
9,21-dimethyldotriacontane
CID 6430458
27-methyltripentacontane
CID 91450521
8,13-dimethyloctacosane
CID 71323274
6-methylheptacosane
CID 22223776
15-methylhexatriacontane
CID 86002594
10,16-dimethyldotriacontane
CID 91748795

Frequently Asked Questions

What is the IUPAC name of (2S)-1-N-[(3R)-3-methylundecyl]propane-1,2-diamine?
The IUPAC name of (2S)-1-N-[(3R)-3-methylundecyl]propane-1,2-diamine (CID 165044309) is (2S)-1-N-[(3R)-3-methylundecyl]propane-1,2-diamine.
What is the SMILES notation for (2S)-1-N-[(3R)-3-methylundecyl]propane-1,2-diamine?
The canonical SMILES for (2S)-1-N-[(3R)-3-methylundecyl]propane-1,2-diamine is CCCCCCCC[C@@H](C)CCNC[C@H](C)N.
What is the InChIKey of (2S)-1-N-[(3R)-3-methylundecyl]propane-1,2-diamine?
The InChIKey is OQGXLXPQYMBGFT-CABCVRRESA-N. The full InChI is InChI=1S/C15H34N2/c1-4-5-6-7-8-9-10-14(2)11-12-17-13-15(3)16/h14-15,17H,4-13,16H2,1-3H3/t14-,15+/m1/s1.
What are the key properties of (2S)-1-N-[(3R)-3-methylundecyl]propane-1,2-diamine?
(2S)-1-N-[(3R)-3-methylundecyl]propane-1,2-diamine has a molecular weight of 242.45 g/mol, XLogP of 3.70, 12 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-N-[(3R)-3-methylundecyl]propane-1,2-diamine is sourced from PubChem (CID 165044309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).