3-(4-aminobutylamino)propan-1-ol;nonanoic acid

C16H36N2O3 — CID 173173986

IUPAC3-(4-aminobutylamino)propan-1-ol;nonanoic acid
SMILESCCCCCCCCC(=O)O.NCCCCNCCCO
InChIInChI=1S/C9H18O2.C7H18N2O/c1-2-3-4-5-6-7-8-9(10)11;8-4-1-2-5-9-6-3-7-10/h2-8H2,1H3,(H,10,11);9-10H,1-8H2
InChIKeyKKJCMFPQLZTYAZ-UHFFFAOYSA-N
MW304.48 g/mol
LogP2.52
Rot. Bonds14

About 3-(4-aminobutylamino)propan-1-ol;nonanoic acid

3-(4-aminobutylamino)propan-1-ol;nonanoic acid (PubChem CID 173173986) has the molecular formula C16H36N2O3 and a molecular weight of 304.48 g/mol. Its IUPAC name is 3-(4-aminobutylamino)propan-1-ol;nonanoic acid.

Molecular Properties

Compound Name3-(4-aminobutylamino)propan-1-ol;nonanoic acid
PubChem CID173173986
Molecular FormulaC16H36N2O3
Molecular Weight304.48 g/mol
Exact Mass304.27
IUPAC Name3-(4-aminobutylamino)propan-1-ol;nonanoic acid
SMILESCCCCCCCCC(=O)O.NCCCCNCCCO
InChIInChI=1S/C9H18O2.C7H18N2O/c1-2-3-4-5-6-7-8-9(10)11;8-4-1-2-5-9-6-3-7-10/h2-8H2,1H3,(H,10,11);9-10H,1-8H2
InChIKeyKKJCMFPQLZTYAZ-UHFFFAOYSA-N
XLogP2.52
TPSA95.58 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.48
LogP ≤ 52.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-aminopentan-1-ol;octanoic acid
CID 21259313
pentacosan-1-amine;3-(pentacosylamino)propan-1-ol
CID 155339382
6-(hentetracontylamino)hexanoic acid
CID 146291055
6-(hexylamino)hexanoic acid
CID 18001086
12-(pentylamino)dodecanoic acid
CID 57245176
decanedioic acid;N-hexylhexan-1-amine
CID 88745136
13-(hexylamino)tridecanoic acid
CID 21488721
5-(nonylamino)pentanoic acid
CID 134497749
18-[4-(pentatriacontylamino)butylamino]octadecanoic acid
CID 151140565
7-(nonylamino)heptanoic acid;hydrobromide
CID 71399860
decan-1-amine;dodecanoic acid
CID 173305256
hexadecanoic acid;pentan-1-amine
CID 161401164

Frequently Asked Questions

What is the IUPAC name of 3-(4-aminobutylamino)propan-1-ol;nonanoic acid?
The IUPAC name of 3-(4-aminobutylamino)propan-1-ol;nonanoic acid (CID 173173986) is 3-(4-aminobutylamino)propan-1-ol;nonanoic acid.
What is the SMILES notation for 3-(4-aminobutylamino)propan-1-ol;nonanoic acid?
The canonical SMILES for 3-(4-aminobutylamino)propan-1-ol;nonanoic acid is CCCCCCCCC(=O)O.NCCCCNCCCO.
What is the InChIKey of 3-(4-aminobutylamino)propan-1-ol;nonanoic acid?
The InChIKey is KKJCMFPQLZTYAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O2.C7H18N2O/c1-2-3-4-5-6-7-8-9(10)11;8-4-1-2-5-9-6-3-7-10/h2-8H2,1H3,(H,10,11);9-10H,1-8H2.
What are the key properties of 3-(4-aminobutylamino)propan-1-ol;nonanoic acid?
3-(4-aminobutylamino)propan-1-ol;nonanoic acid has a molecular weight of 304.48 g/mol, XLogP of 2.52, 14 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-aminobutylamino)propan-1-ol;nonanoic acid is sourced from PubChem (CID 173173986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).