N-butan-2-ylbutan-2-amine;heptanoic acid

C15H33NO2 — CID 173099014

IUPACN-butan-2-ylbutan-2-amine;heptanoic acid
SMILESCCC(C)NC(C)CC.CCCCCCC(=O)O
InChIInChI=1S/C8H19N.C7H14O2/c1-5-7(3)9-8(4)6-2;1-2-3-4-5-6-7(8)9/h7-9H,5-6H2,1-4H3;2-6H2,1H3,(H,8,9)
InChIKeyPTULEKNTQDBNJM-UHFFFAOYSA-N
MW259.43 g/mol
LogP4.21
Rot. Bonds9

About N-butan-2-ylbutan-2-amine;heptanoic acid

N-butan-2-ylbutan-2-amine;heptanoic acid (PubChem CID 173099014) has the molecular formula C15H33NO2 and a molecular weight of 259.43 g/mol. Its IUPAC name is N-butan-2-ylbutan-2-amine;heptanoic acid.

Molecular Properties

Compound NameN-butan-2-ylbutan-2-amine;heptanoic acid
PubChem CID173099014
Molecular FormulaC15H33NO2
Molecular Weight259.43 g/mol
Exact Mass259.25
IUPAC NameN-butan-2-ylbutan-2-amine;heptanoic acid
SMILESCCC(C)NC(C)CC.CCCCCCC(=O)O
InChIInChI=1S/C8H19N.C7H14O2/c1-5-7(3)9-8(4)6-2;1-2-3-4-5-6-7(8)9/h7-9H,5-6H2,1-4H3;2-6H2,1H3,(H,8,9)
InChIKeyPTULEKNTQDBNJM-UHFFFAOYSA-N
XLogP4.21
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.43
LogP ≤ 54.21
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

CID 57488644
CID 57488644
dizinc bis(octadecanoic acid)
CID 175692946
2-methylpropan-1-ol;octadecanoic acid
CID 88506925
zinc;hexadecanoic acid;oxygen(2-)
CID 161292069
CID 131882435
CID 131882435
pentacosanoic acid
CID 10468
(813C)octadecanoic acid
CID 171379166
decanedioic acid;docosane
CID 158450687
octane;octanoic acid
CID 88924420
henicosane;tricosanoic acid
CID 175935357
decanoic acid;tetradecanoic acid
CID 87611521
decanoic acid;dodecanoic acid;hexadecanoic acid;octanoic acid;tetradecanoic acid
CID 159524024

Frequently Asked Questions

What is the IUPAC name of N-butan-2-ylbutan-2-amine;heptanoic acid?
The IUPAC name of N-butan-2-ylbutan-2-amine;heptanoic acid (CID 173099014) is N-butan-2-ylbutan-2-amine;heptanoic acid.
What is the SMILES notation for N-butan-2-ylbutan-2-amine;heptanoic acid?
The canonical SMILES for N-butan-2-ylbutan-2-amine;heptanoic acid is CCC(C)NC(C)CC.CCCCCCC(=O)O.
What is the InChIKey of N-butan-2-ylbutan-2-amine;heptanoic acid?
The InChIKey is PTULEKNTQDBNJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H19N.C7H14O2/c1-5-7(3)9-8(4)6-2;1-2-3-4-5-6-7(8)9/h7-9H,5-6H2,1-4H3;2-6H2,1H3,(H,8,9).
What are the key properties of N-butan-2-ylbutan-2-amine;heptanoic acid?
N-butan-2-ylbutan-2-amine;heptanoic acid has a molecular weight of 259.43 g/mol, XLogP of 4.21, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-ylbutan-2-amine;heptanoic acid is sourced from PubChem (CID 173099014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).