12-methyl-N-(12-methyltridecylamino)oxytridecan-1-amine

C28H60N2O — CID 88780300

IUPAC12-methyl-N-(12-methyltridecylamino)oxytridecan-1-amine
SMILESCC(C)CCCCCCCCCCCNONCCCCCCCCCCCC(C)C
InChIInChI=1S/C28H60N2O/c1-27(2)23-19-15-11-7-5-9-13-17-21-25-29-31-30-26-22-18-14-10-6-8-12-16-20-24-28(3)4/h27-30H,5-26H2,1-4H3
InChIKeyVNLFZAPTTMUCTB-UHFFFAOYSA-N
MW440.80 g/mol
LogP9.13
Rot. Bonds26

About 12-methyl-N-(12-methyltridecylamino)oxytridecan-1-amine

12-methyl-N-(12-methyltridecylamino)oxytridecan-1-amine (PubChem CID 88780300) has the molecular formula C28H60N2O and a molecular weight of 440.80 g/mol. Its IUPAC name is 12-methyl-N-(12-methyltridecylamino)oxytridecan-1-amine.

Molecular Properties

Compound Name12-methyl-N-(12-methyltridecylamino)oxytridecan-1-amine
PubChem CID88780300
Molecular FormulaC28H60N2O
Molecular Weight440.80 g/mol
Exact Mass440.47
IUPAC Name12-methyl-N-(12-methyltridecylamino)oxytridecan-1-amine
SMILESCC(C)CCCCCCCCCCCNONCCCCCCCCCCCC(C)C
InChIInChI=1S/C28H60N2O/c1-27(2)23-19-15-11-7-5-9-13-17-21-25-29-31-30-26-22-18-14-10-6-8-12-16-20-24-28(3)4/h27-30H,5-26H2,1-4H3
InChIKeyVNLFZAPTTMUCTB-UHFFFAOYSA-N
XLogP9.13
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds26
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.80
LogP ≤ 59.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

11-methyl-N-(6-methylheptyl)dodecan-1-amine
CID 175343740
10-methyl-N-(10-methylundecyl)undecan-1-amine
CID 22625170
2,22-dimethyltricosane
CID 58100191
2,9-dimethyldecane;2,11-dimethyldodecane;2,8-dimethylnonane;2,7-dimethyloctane;2,10-dimethylundecane
CID 161261647
N,6-dimethylheptan-1-amine;ethane
CID 169159475
8-methyl-N-oxidononan-1-amine
CID 170430879
24-methyl-1-(24-methylpentacosoxy)pentacosane
CID 57087700
N-(octadecylamino)oxyoctadecan-1-amine
CID 57437992
N,5-dimethylhexan-1-amine;ethane
CID 142540507
5-methyl-N-methylsulfanylhexan-1-amine
CID 142086551
5-methyl-N-[3-(4-methylpentoxy)propyl]hexan-1-amine
CID 163400443
2-(6-methylheptylamino)ethane-1,1-diol
CID 175199502

Frequently Asked Questions

What is the IUPAC name of 12-methyl-N-(12-methyltridecylamino)oxytridecan-1-amine?
The IUPAC name of 12-methyl-N-(12-methyltridecylamino)oxytridecan-1-amine (CID 88780300) is 12-methyl-N-(12-methyltridecylamino)oxytridecan-1-amine.
What is the SMILES notation for 12-methyl-N-(12-methyltridecylamino)oxytridecan-1-amine?
The canonical SMILES for 12-methyl-N-(12-methyltridecylamino)oxytridecan-1-amine is CC(C)CCCCCCCCCCCNONCCCCCCCCCCCC(C)C.
What is the InChIKey of 12-methyl-N-(12-methyltridecylamino)oxytridecan-1-amine?
The InChIKey is VNLFZAPTTMUCTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H60N2O/c1-27(2)23-19-15-11-7-5-9-13-17-21-25-29-31-30-26-22-18-14-10-6-8-12-16-20-24-28(3)4/h27-30H,5-26H2,1-4H3.
What are the key properties of 12-methyl-N-(12-methyltridecylamino)oxytridecan-1-amine?
12-methyl-N-(12-methyltridecylamino)oxytridecan-1-amine has a molecular weight of 440.80 g/mol, XLogP of 9.13, 26 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 12-methyl-N-(12-methyltridecylamino)oxytridecan-1-amine is sourced from PubChem (CID 88780300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).