heptyl 4-(6-aminohexylamino)butanoate

C17H36N2O2 — CID 175415497

IUPACheptyl 4-(6-aminohexylamino)butanoate
SMILESCCCCCCCOC(=O)CCCNCCCCCCN
InChIInChI=1S/C17H36N2O2/c1-2-3-4-7-10-16-21-17(20)12-11-15-19-14-9-6-5-8-13-18/h19H,2-16,18H2,1H3
InChIKeyOLNSNBSYWISYOE-UHFFFAOYSA-N
MW300.49 g/mol
LogP3.39
Rot. Bonds16

About heptyl 4-(6-aminohexylamino)butanoate

heptyl 4-(6-aminohexylamino)butanoate (PubChem CID 175415497) has the molecular formula C17H36N2O2 and a molecular weight of 300.49 g/mol. Its IUPAC name is heptyl 4-(6-aminohexylamino)butanoate.

Molecular Properties

Compound Nameheptyl 4-(6-aminohexylamino)butanoate
PubChem CID175415497
Molecular FormulaC17H36N2O2
Molecular Weight300.49 g/mol
Exact Mass300.28
IUPAC Nameheptyl 4-(6-aminohexylamino)butanoate
SMILESCCCCCCCOC(=O)CCCNCCCCCCN
InChIInChI=1S/C17H36N2O2/c1-2-3-4-7-10-16-21-17(20)12-11-15-19-14-9-6-5-8-13-18/h19H,2-16,18H2,1H3
InChIKeyOLNSNBSYWISYOE-UHFFFAOYSA-N
XLogP3.39
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.49
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

dodecyl 6-(5-aminopentylamino)hexanoate
CID 58105631
nonyl 4-(nonylamino)butanoate
CID 142432007
dodecyl tridecanoate;N-octyloctan-1-amine
CID 88604290
pentyl 7-aminoheptanoate
CID 61304511
4-aminobutyl octadecanoate
CID 57169146
4-aminobutyl decanoate
CID 57039982
dodecyl 4-aminobutanoate
CID 71385737
undecyl 6-(3-hydroxypropylamino)hexanoate
CID 164552790
pentyl 9-(3-hydroxypropylamino)nonanoate
CID 171836826
nonyl 10-(3-hydroxypropylamino)decanoate
CID 164552702
nonyl 8-(2-hydroxyethylamino)octanoate
CID 126697653
pentyl 9-(4-hydroxybutylamino)nonanoate
CID 171836775

Frequently Asked Questions

What is the IUPAC name of heptyl 4-(6-aminohexylamino)butanoate?
The IUPAC name of heptyl 4-(6-aminohexylamino)butanoate (CID 175415497) is heptyl 4-(6-aminohexylamino)butanoate.
What is the SMILES notation for heptyl 4-(6-aminohexylamino)butanoate?
The canonical SMILES for heptyl 4-(6-aminohexylamino)butanoate is CCCCCCCOC(=O)CCCNCCCCCCN.
What is the InChIKey of heptyl 4-(6-aminohexylamino)butanoate?
The InChIKey is OLNSNBSYWISYOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H36N2O2/c1-2-3-4-7-10-16-21-17(20)12-11-15-19-14-9-6-5-8-13-18/h19H,2-16,18H2,1H3.
What are the key properties of heptyl 4-(6-aminohexylamino)butanoate?
heptyl 4-(6-aminohexylamino)butanoate has a molecular weight of 300.49 g/mol, XLogP of 3.39, 16 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for heptyl 4-(6-aminohexylamino)butanoate is sourced from PubChem (CID 175415497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).