2-(2-amino-3-heptyltridecan-2-yl)oxetan-2-amine

C23H48N2O — CID 66992914

IUPAC2-(2-amino-3-heptyltridecan-2-yl)oxetan-2-amine
SMILESCCCCCCCCCCC(CCCCCCC)C(C)(N)C1(N)CCO1
InChIInChI=1S/C23H48N2O/c1-4-6-8-10-11-12-14-16-18-21(17-15-13-9-7-5-2)22(3,24)23(25)19-20-26-23/h21H,4-20,24-25H2,1-3H3
InChIKeyBXLJIHJSOJHKQK-UHFFFAOYSA-N
MW368.65 g/mol
LogP6.29
Rot. Bonds17

About 2-(2-amino-3-heptyltridecan-2-yl)oxetan-2-amine

2-(2-amino-3-heptyltridecan-2-yl)oxetan-2-amine (PubChem CID 66992914) has the molecular formula C23H48N2O and a molecular weight of 368.65 g/mol. Its IUPAC name is 2-(2-amino-3-heptyltridecan-2-yl)oxetan-2-amine.

Molecular Properties

Compound Name2-(2-amino-3-heptyltridecan-2-yl)oxetan-2-amine
PubChem CID66992914
Molecular FormulaC23H48N2O
Molecular Weight368.65 g/mol
Exact Mass368.38
IUPAC Name2-(2-amino-3-heptyltridecan-2-yl)oxetan-2-amine
SMILESCCCCCCCCCCC(CCCCCCC)C(C)(N)C1(N)CCO1
InChIInChI=1S/C23H48N2O/c1-4-6-8-10-11-12-14-16-18-21(17-15-13-9-7-5-2)22(3,24)23(25)19-20-26-23/h21H,4-20,24-25H2,1-3H3
InChIKeyBXLJIHJSOJHKQK-UHFFFAOYSA-N
XLogP6.29
TPSA61.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.65
LogP ≤ 56.29
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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Frequently Asked Questions

What is the IUPAC name of 2-(2-amino-3-heptyltridecan-2-yl)oxetan-2-amine?
The IUPAC name of 2-(2-amino-3-heptyltridecan-2-yl)oxetan-2-amine (CID 66992914) is 2-(2-amino-3-heptyltridecan-2-yl)oxetan-2-amine.
What is the SMILES notation for 2-(2-amino-3-heptyltridecan-2-yl)oxetan-2-amine?
The canonical SMILES for 2-(2-amino-3-heptyltridecan-2-yl)oxetan-2-amine is CCCCCCCCCCC(CCCCCCC)C(C)(N)C1(N)CCO1.
What is the InChIKey of 2-(2-amino-3-heptyltridecan-2-yl)oxetan-2-amine?
The InChIKey is BXLJIHJSOJHKQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H48N2O/c1-4-6-8-10-11-12-14-16-18-21(17-15-13-9-7-5-2)22(3,24)23(25)19-20-26-23/h21H,4-20,24-25H2,1-3H3.
What are the key properties of 2-(2-amino-3-heptyltridecan-2-yl)oxetan-2-amine?
2-(2-amino-3-heptyltridecan-2-yl)oxetan-2-amine has a molecular weight of 368.65 g/mol, XLogP of 6.29, 17 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-amino-3-heptyltridecan-2-yl)oxetan-2-amine is sourced from PubChem (CID 66992914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).