[4-amino-1-[4-(3-aminopropoxy)-3-chlorophenyl]-4-oxobutylidene]azanium

C13H19ClN3O2+ — CID 159005336

IUPAC[4-amino-1-[4-(3-aminopropoxy)-3-chlorophenyl]-4-oxobutylidene]azanium
SMILESNCCCOc1ccc(C(=[NH2+])CCC(N)=O)cc1Cl
InChIInChI=1S/C13H18ClN3O2/c14-10-8-9(11(16)3-5-13(17)18)2-4-12(10)19-7-1-6-15/h2,4,8,16H,1,3,5-7,15H2,(H2,17,18)/p+1
InChIKeyJRVSZNWWPPVGIJ-UHFFFAOYSA-O
MW284.77 g/mol
LogP-0.12
Rot. Bonds8

About [4-amino-1-[4-(3-aminopropoxy)-3-chlorophenyl]-4-oxobutylidene]azanium

[4-amino-1-[4-(3-aminopropoxy)-3-chlorophenyl]-4-oxobutylidene]azanium (PubChem CID 159005336) has the molecular formula C13H19ClN3O2+ and a molecular weight of 284.77 g/mol. Its IUPAC name is [4-amino-1-[4-(3-aminopropoxy)-3-chlorophenyl]-4-oxobutylidene]azanium.

Molecular Properties

Compound Name[4-amino-1-[4-(3-aminopropoxy)-3-chlorophenyl]-4-oxobutylidene]azanium
PubChem CID159005336
Molecular FormulaC13H19ClN3O2+
Molecular Weight284.77 g/mol
Exact Mass284.12
IUPAC Name[4-amino-1-[4-(3-aminopropoxy)-3-chlorophenyl]-4-oxobutylidene]azanium
SMILESNCCCOc1ccc(C(=[NH2+])CCC(N)=O)cc1Cl
InChIInChI=1S/C13H18ClN3O2/c14-10-8-9(11(16)3-5-13(17)18)2-4-12(10)19-7-1-6-15/h2,4,8,16H,1,3,5-7,15H2,(H2,17,18)/p+1
InChIKeyJRVSZNWWPPVGIJ-UHFFFAOYSA-O
XLogP-0.12
TPSA103.93 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.77
LogP ≤ 5-0.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze [4-amino-1-[4-(3-aminopropoxy)-3-chlorophenyl]-4-oxobutylidene]azanium 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-amino-1-[3-chloro-4-(3-diazenylpropoxy)phenyl]-4-oxobutylidene]azanium
CID 143236957
4-[4-(4-aminobutoxy)-3-chlorophenyl]-4-iminobutanamide
CID 143275681
4-[2-(3-amino-3-oxopropyl)sulfonylethoxy]-3-chlorobenzoic acid
CID 61379790
3-chloro-4-dodecoxybenzamide
CID 172740881
3-chloro-4-(5-hydroxypentoxy)benzenecarbothioamide
CID 62228846
3-chloro-4-(4-methoxybutoxy)benzoic acid
CID 104646800
6-(2,4-dichlorophenoxy)hexan-1-amine
CID 21467390
4-(3-aminopropoxy)-3-chloro-N-methyl-N-[(2S)-4-(methylamino)-4-oxobutan-2-yl]benzamide
CID 125155803
3,4,5-tris(3-aminopropoxy)benzamide
CID 69015345
3-chloro-4-(3-pyridin-4-ylpropoxy)benzenecarbothioamide
CID 63087479
(3R)-4-[4-(3-aminopropoxy)-3-chlorobenzoyl]-1,3-dimethylpiperazin-2-one
CID 125166515
4-(3-aminopropoxy)-3-chloro-N-[(2R)-1-(1,2,4-triazol-1-yl)propan-2-yl]benzamide
CID 126427355

Frequently Asked Questions

What is the IUPAC name of [4-amino-1-[4-(3-aminopropoxy)-3-chlorophenyl]-4-oxobutylidene]azanium?
The IUPAC name of [4-amino-1-[4-(3-aminopropoxy)-3-chlorophenyl]-4-oxobutylidene]azanium (CID 159005336) is [4-amino-1-[4-(3-aminopropoxy)-3-chlorophenyl]-4-oxobutylidene]azanium.
What is the SMILES notation for [4-amino-1-[4-(3-aminopropoxy)-3-chlorophenyl]-4-oxobutylidene]azanium?
The canonical SMILES for [4-amino-1-[4-(3-aminopropoxy)-3-chlorophenyl]-4-oxobutylidene]azanium is NCCCOc1ccc(C(=[NH2+])CCC(N)=O)cc1Cl.
What is the InChIKey of [4-amino-1-[4-(3-aminopropoxy)-3-chlorophenyl]-4-oxobutylidene]azanium?
The InChIKey is JRVSZNWWPPVGIJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H18ClN3O2/c14-10-8-9(11(16)3-5-13(17)18)2-4-12(10)19-7-1-6-15/h2,4,8,16H,1,3,5-7,15H2,(H2,17,18)/p+1.
What are the key properties of [4-amino-1-[4-(3-aminopropoxy)-3-chlorophenyl]-4-oxobutylidene]azanium?
[4-amino-1-[4-(3-aminopropoxy)-3-chlorophenyl]-4-oxobutylidene]azanium has a molecular weight of 284.77 g/mol, XLogP of -0.12, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-amino-1-[4-(3-aminopropoxy)-3-chlorophenyl]-4-oxobutylidene]azanium is sourced from PubChem (CID 159005336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).