N-[3-(4-aminobutylamino)propyl]acetamide

C9H21N3O — CID 496

IUPACN-[3-(4-aminobutylamino)propyl]acetamide
SMILESCC(=O)NCCCNCCCCN
InChIInChI=1S/C9H21N3O/c1-9(13)12-8-4-7-11-6-3-2-5-10/h11H,2-8,10H2,1H3,(H,12,13)
InChIKeyMQTAVJHICJWXBR-UHFFFAOYSA-N
MW187.29 g/mol
LogP-0.16
Rot. Bonds8

About N-[3-(4-aminobutylamino)propyl]acetamide

N-[3-(4-aminobutylamino)propyl]acetamide (PubChem CID 496) has the molecular formula C9H21N3O and a molecular weight of 187.29 g/mol. Its IUPAC name is N-[3-(4-aminobutylamino)propyl]acetamide.

Molecular Properties

Compound NameN-[3-(4-aminobutylamino)propyl]acetamide
PubChem CID496
Molecular FormulaC9H21N3O
Molecular Weight187.29 g/mol
Exact Mass187.17
IUPAC NameN-[3-(4-aminobutylamino)propyl]acetamide
SMILESCC(=O)NCCCNCCCCN
InChIInChI=1S/C9H21N3O/c1-9(13)12-8-4-7-11-6-3-2-5-10/h11H,2-8,10H2,1H3,(H,12,13)
InChIKeyMQTAVJHICJWXBR-UHFFFAOYSA-N
XLogP-0.16
TPSA67.15 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.29
LogP ≤ 5-0.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N1-Acetylspermine
CID 916
Hexamethylene Bisacetamide
CID 3616
N-Acetylputrescine
CID 122356
N8-Acetylspermidine
CID 123689
N-Acetylcadaverine
CID 189087
N-Propylacetamide
CID 21407
N-Butylacetamide
CID 61265
N1,N12-Diacetylspermine
CID 132680
N-Hexylacetamide
CID 24129
N-butylbutanamide
CID 347960
N-(5-(Acetylamino)pentylene)acetamide
CID 100784
Acetamidopropyl trimonium chloride
CID 57483053

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-aminobutylamino)propyl]acetamide?
The IUPAC name of N-[3-(4-aminobutylamino)propyl]acetamide (CID 496) is N-[3-(4-aminobutylamino)propyl]acetamide.
What is the SMILES notation for N-[3-(4-aminobutylamino)propyl]acetamide?
The canonical SMILES for N-[3-(4-aminobutylamino)propyl]acetamide is CC(=O)NCCCNCCCCN.
What is the InChIKey of N-[3-(4-aminobutylamino)propyl]acetamide?
The InChIKey is MQTAVJHICJWXBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H21N3O/c1-9(13)12-8-4-7-11-6-3-2-5-10/h11H,2-8,10H2,1H3,(H,12,13).
What are the key properties of N-[3-(4-aminobutylamino)propyl]acetamide?
N-[3-(4-aminobutylamino)propyl]acetamide has a molecular weight of 187.29 g/mol, XLogP of -0.16, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-aminobutylamino)propyl]acetamide is sourced from PubChem (CID 496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).