N-butan-2-yl-3,4-dimethyl-8-(3-methylpentan-3-yloxy)octan-2-amine

C20H43NO — CID 91543836

IUPACN-butan-2-yl-3,4-dimethyl-8-(3-methylpentan-3-yloxy)octan-2-amine
SMILESCCC(C)NC(C)C(C)C(C)CCCCOC(C)(CC)CC
InChIInChI=1S/C20H43NO/c1-9-17(5)21-19(7)18(6)16(4)14-12-13-15-22-20(8,10-2)11-3/h16-19,21H,9-15H2,1-8H3
InChIKeyDFPKLUPJSBSJCY-UHFFFAOYSA-N
MW313.57 g/mol
LogP5.80
Rot. Bonds13

About N-butan-2-yl-3,4-dimethyl-8-(3-methylpentan-3-yloxy)octan-2-amine

N-butan-2-yl-3,4-dimethyl-8-(3-methylpentan-3-yloxy)octan-2-amine (PubChem CID 91543836) has the molecular formula C20H43NO and a molecular weight of 313.57 g/mol. Its IUPAC name is N-butan-2-yl-3,4-dimethyl-8-(3-methylpentan-3-yloxy)octan-2-amine.

Molecular Properties

Compound NameN-butan-2-yl-3,4-dimethyl-8-(3-methylpentan-3-yloxy)octan-2-amine
PubChem CID91543836
Molecular FormulaC20H43NO
Molecular Weight313.57 g/mol
Exact Mass313.33
IUPAC NameN-butan-2-yl-3,4-dimethyl-8-(3-methylpentan-3-yloxy)octan-2-amine
SMILESCCC(C)NC(C)C(C)C(C)CCCCOC(C)(CC)CC
InChIInChI=1S/C20H43NO/c1-9-17(5)21-19(7)18(6)16(4)14-12-13-15-22-20(8,10-2)11-3/h16-19,21H,9-15H2,1-8H3
InChIKeyDFPKLUPJSBSJCY-UHFFFAOYSA-N
XLogP5.80
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500313.57
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 N-butan-2-yl-3,4-dimethyl-8-(3-methylpentan-3-yloxy)octan-2-amine?
The IUPAC name of N-butan-2-yl-3,4-dimethyl-8-(3-methylpentan-3-yloxy)octan-2-amine (CID 91543836) is N-butan-2-yl-3,4-dimethyl-8-(3-methylpentan-3-yloxy)octan-2-amine.
What is the SMILES notation for N-butan-2-yl-3,4-dimethyl-8-(3-methylpentan-3-yloxy)octan-2-amine?
The canonical SMILES for N-butan-2-yl-3,4-dimethyl-8-(3-methylpentan-3-yloxy)octan-2-amine is CCC(C)NC(C)C(C)C(C)CCCCOC(C)(CC)CC.
What is the InChIKey of N-butan-2-yl-3,4-dimethyl-8-(3-methylpentan-3-yloxy)octan-2-amine?
The InChIKey is DFPKLUPJSBSJCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H43NO/c1-9-17(5)21-19(7)18(6)16(4)14-12-13-15-22-20(8,10-2)11-3/h16-19,21H,9-15H2,1-8H3.
What are the key properties of N-butan-2-yl-3,4-dimethyl-8-(3-methylpentan-3-yloxy)octan-2-amine?
N-butan-2-yl-3,4-dimethyl-8-(3-methylpentan-3-yloxy)octan-2-amine has a molecular weight of 313.57 g/mol, XLogP of 5.80, 13 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-3,4-dimethyl-8-(3-methylpentan-3-yloxy)octan-2-amine is sourced from PubChem (CID 91543836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).