N-butylbutan-1-amine;2-ethylhexanoic acid

C16H35NO2 — CID 22182206

IUPACN-butylbutan-1-amine;2-ethylhexanoic acid
SMILESCCCCC(CC)C(=O)O.CCCCNCCCC
InChIInChI=1S/C8H19N.C8H16O2/c1-3-5-7-9-8-6-4-2;1-3-5-6-7(4-2)8(9)10/h9H,3-8H2,1-2H3;7H,3-6H2,1-2H3,(H,9,10)
InChIKeyWPGMTMBMSSRPKH-UHFFFAOYSA-N
MW273.46 g/mol
LogP4.46
Rot. Bonds11

About N-butylbutan-1-amine;2-ethylhexanoic acid

N-butylbutan-1-amine;2-ethylhexanoic acid (PubChem CID 22182206) has the molecular formula C16H35NO2 and a molecular weight of 273.46 g/mol. Its IUPAC name is N-butylbutan-1-amine;2-ethylhexanoic acid.

Molecular Properties

Compound NameN-butylbutan-1-amine;2-ethylhexanoic acid
PubChem CID22182206
Molecular FormulaC16H35NO2
Molecular Weight273.46 g/mol
Exact Mass273.27
IUPAC NameN-butylbutan-1-amine;2-ethylhexanoic acid
SMILESCCCCC(CC)C(=O)O.CCCCNCCCC
InChIInChI=1S/C8H19N.C8H16O2/c1-3-5-7-9-8-6-4-2;1-3-5-6-7(4-2)8(9)10/h9H,3-8H2,1-2H3;7H,3-6H2,1-2H3,(H,9,10)
InChIKeyWPGMTMBMSSRPKH-UHFFFAOYSA-N
XLogP4.46
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.46
LogP ≤ 54.46
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

2-ethylhexanoic acid;palladium(2+)
CID 18629949
cobalt;bis(2-ethylhexanoic acid)
CID 85390748
2-ethylhexanoic acid;niobium
CID 87060397
copper 2-ethylhexanoic acid
CID 54604905
tetrakis(2-ethylhexanoic acid);hafnium
CID 140535448
bis(2-ethylhexanoic acid);manganese
CID 173402583
bis(2-ethylhexanoic acid);manganese(3+)
CID 175736722
2-butyl-6-(pentylamino)hexanoic acid
CID 91087810
barium(2+);2-ethylhexanoic acid;hydride
CID 172997422
2-ethylhexanoic acid;hexadecane
CID 174408772
cobalt;bis(2-ethylhexanoic acid);nickel
CID 173442875
2-chloroacetic acid;2-ethylhexanoic acid;nickel
CID 174381559

Frequently Asked Questions

What is the IUPAC name of N-butylbutan-1-amine;2-ethylhexanoic acid?
The IUPAC name of N-butylbutan-1-amine;2-ethylhexanoic acid (CID 22182206) is N-butylbutan-1-amine;2-ethylhexanoic acid.
What is the SMILES notation for N-butylbutan-1-amine;2-ethylhexanoic acid?
The canonical SMILES for N-butylbutan-1-amine;2-ethylhexanoic acid is CCCCC(CC)C(=O)O.CCCCNCCCC.
What is the InChIKey of N-butylbutan-1-amine;2-ethylhexanoic acid?
The InChIKey is WPGMTMBMSSRPKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H19N.C8H16O2/c1-3-5-7-9-8-6-4-2;1-3-5-6-7(4-2)8(9)10/h9H,3-8H2,1-2H3;7H,3-6H2,1-2H3,(H,9,10).
What are the key properties of N-butylbutan-1-amine;2-ethylhexanoic acid?
N-butylbutan-1-amine;2-ethylhexanoic acid has a molecular weight of 273.46 g/mol, XLogP of 4.46, 11 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-butylbutan-1-amine;2-ethylhexanoic acid is sourced from PubChem (CID 22182206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).