2-butyl-6-(pentylamino)hexanoic acid

C15H31NO2 — CID 91087810

IUPAC2-butyl-6-(pentylamino)hexanoic acid
SMILESCCCCCNCCCCC(CCCC)C(=O)O
InChIInChI=1S/C15H31NO2/c1-3-5-8-12-16-13-9-7-11-14(15(17)18)10-6-4-2/h14,16H,3-13H2,1-2H3,(H,17,18)
InChIKeyUWHZTSFYHFBSDG-UHFFFAOYSA-N
MW257.42 g/mol
LogP3.83
Rot. Bonds13

About 2-butyl-6-(pentylamino)hexanoic acid

2-butyl-6-(pentylamino)hexanoic acid (PubChem CID 91087810) has the molecular formula C15H31NO2 and a molecular weight of 257.42 g/mol. Its IUPAC name is 2-butyl-6-(pentylamino)hexanoic acid.

Molecular Properties

Compound Name2-butyl-6-(pentylamino)hexanoic acid
PubChem CID91087810
Molecular FormulaC15H31NO2
Molecular Weight257.42 g/mol
Exact Mass257.24
IUPAC Name2-butyl-6-(pentylamino)hexanoic acid
SMILESCCCCCNCCCCC(CCCC)C(=O)O
InChIInChI=1S/C15H31NO2/c1-3-5-8-12-16-13-9-7-11-14(15(17)18)10-6-4-2/h14,16H,3-13H2,1-2H3,(H,17,18)
InChIKeyUWHZTSFYHFBSDG-UHFFFAOYSA-N
XLogP3.83
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.42
LogP ≤ 53.83
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

(2S)-2-butyldecanoic acid
CID 98176194
2-[(tetradecylamino)methyl]tetradecanoic acid
CID 57192741
N-butylbutan-1-amine;2-ethylhexanoic acid
CID 22182206
2-dodecyloctacosanoic acid
CID 90897371
azane;2,7-dibutyloctanedioic acid
CID 174821009
2-heptadecylicosanoic acid
CID 57459073
2-nonyldodecanoic acid
CID 57283654
2-hexylpentacosanoic acid
CID 158257677
2-nonylpentadecanoic acid
CID 139605044
2-pentyldodecanoic acid
CID 18521426
2-undecylhexadecanoic acid
CID 139670823
(2S)-2-heptyldecanoic acid
CID 171991627

Frequently Asked Questions

What is the IUPAC name of 2-butyl-6-(pentylamino)hexanoic acid?
The IUPAC name of 2-butyl-6-(pentylamino)hexanoic acid (CID 91087810) is 2-butyl-6-(pentylamino)hexanoic acid.
What is the SMILES notation for 2-butyl-6-(pentylamino)hexanoic acid?
The canonical SMILES for 2-butyl-6-(pentylamino)hexanoic acid is CCCCCNCCCCC(CCCC)C(=O)O.
What is the InChIKey of 2-butyl-6-(pentylamino)hexanoic acid?
The InChIKey is UWHZTSFYHFBSDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H31NO2/c1-3-5-8-12-16-13-9-7-11-14(15(17)18)10-6-4-2/h14,16H,3-13H2,1-2H3,(H,17,18).
What are the key properties of 2-butyl-6-(pentylamino)hexanoic acid?
2-butyl-6-(pentylamino)hexanoic acid has a molecular weight of 257.42 g/mol, XLogP of 3.83, 13 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-6-(pentylamino)hexanoic acid is sourced from PubChem (CID 91087810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).