4-(3-aminopropoxy)butan-1-ol;3-aminopropyl 2-aminopropanoate

C13H31N3O4 — CID 90107808

IUPAC4-(3-aminopropoxy)butan-1-ol;3-aminopropyl 2-aminopropanoate
SMILESCC(N)C(=O)OCCCN.NCCCOCCCCO
InChIInChI=1S/C7H17NO2.C6H14N2O2/c8-4-3-7-10-6-2-1-5-9;1-5(8)6(9)10-4-2-3-7/h9H,1-8H2;5H,2-4,7-8H2,1H3
InChIKeyONZMIOOJSZGFRW-UHFFFAOYSA-N
MW293.41 g/mol
LogP-0.65
Rot. Bonds11

About 4-(3-aminopropoxy)butan-1-ol;3-aminopropyl 2-aminopropanoate

4-(3-aminopropoxy)butan-1-ol;3-aminopropyl 2-aminopropanoate (PubChem CID 90107808) has the molecular formula C13H31N3O4 and a molecular weight of 293.41 g/mol. Its IUPAC name is 4-(3-aminopropoxy)butan-1-ol;3-aminopropyl 2-aminopropanoate.

Molecular Properties

Compound Name4-(3-aminopropoxy)butan-1-ol;3-aminopropyl 2-aminopropanoate
PubChem CID90107808
Molecular FormulaC13H31N3O4
Molecular Weight293.41 g/mol
Exact Mass293.23
IUPAC Name4-(3-aminopropoxy)butan-1-ol;3-aminopropyl 2-aminopropanoate
SMILESCC(N)C(=O)OCCCN.NCCCOCCCCO
InChIInChI=1S/C7H17NO2.C6H14N2O2/c8-4-3-7-10-6-2-1-5-9;1-5(8)6(9)10-4-2-3-7/h9H,1-8H2;5H,2-4,7-8H2,1H3
InChIKeyONZMIOOJSZGFRW-UHFFFAOYSA-N
XLogP-0.65
TPSA133.82 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.41
LogP ≤ 5-0.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-(3-aminopropoxy)butan-1-ol;3-aminopropyl 2-aminopropanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[2-(3-aminopropoxy)ethoxy]butan-1-ol
CID 58517376
2-(2-hydroxyethoxy)ethyl (2S)-2-aminopropanoate
CID 131864159
16-hydroxyhexadecyl 2-methylpropanoate
CID 134918438
12-hydroxydodecyl 2-methylpropanoate
CID 15120440
3-aminopropyl 2-methylpropanoate
CID 59078098
5-hydroxypentyl (2R)-2-amino-3-methylbutanoate
CID 87078511
2-hexoxyethyl 2-aminopropanoate;hydrochloride
CID 74957486
heptyl 2-aminopropanoate
CID 14657662
heptadecyl (2S)-2-aminopropanoate
CID 122384608
sodium;hydride;2-hydroxyethyl (2S)-2-aminopropanoate
CID 174523367
16-methylheptadecyl (2S)-2-aminopropanoate
CID 138561160
dodecyl (2R)-2-aminopropanoate;hydrochloride
CID 156902416

Frequently Asked Questions

What is the IUPAC name of 4-(3-aminopropoxy)butan-1-ol;3-aminopropyl 2-aminopropanoate?
The IUPAC name of 4-(3-aminopropoxy)butan-1-ol;3-aminopropyl 2-aminopropanoate (CID 90107808) is 4-(3-aminopropoxy)butan-1-ol;3-aminopropyl 2-aminopropanoate.
What is the SMILES notation for 4-(3-aminopropoxy)butan-1-ol;3-aminopropyl 2-aminopropanoate?
The canonical SMILES for 4-(3-aminopropoxy)butan-1-ol;3-aminopropyl 2-aminopropanoate is CC(N)C(=O)OCCCN.NCCCOCCCCO.
What is the InChIKey of 4-(3-aminopropoxy)butan-1-ol;3-aminopropyl 2-aminopropanoate?
The InChIKey is ONZMIOOJSZGFRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H17NO2.C6H14N2O2/c8-4-3-7-10-6-2-1-5-9;1-5(8)6(9)10-4-2-3-7/h9H,1-8H2;5H,2-4,7-8H2,1H3.
What are the key properties of 4-(3-aminopropoxy)butan-1-ol;3-aminopropyl 2-aminopropanoate?
4-(3-aminopropoxy)butan-1-ol;3-aminopropyl 2-aminopropanoate has a molecular weight of 293.41 g/mol, XLogP of -0.65, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-aminopropoxy)butan-1-ol;3-aminopropyl 2-aminopropanoate is sourced from PubChem (CID 90107808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).