N,N'-bis(3-aminopropyl)butane-1,4-diamine;1-(2-ethylphenyl)ethanone

C20H38N4O — CID 177368272

IUPACN,N'-bis(3-aminopropyl)butane-1,4-diamine;1-(2-ethylphenyl)ethanone
SMILESCCc1ccccc1C(C)=O.NCCCNCCCCNCCCN
InChIInChI=1S/C10H26N4.C10H12O/c11-5-3-9-13-7-1-2-8-14-10-4-6-12;1-3-9-6-4-5-7-10(9)8(2)11/h13-14H,1-12H2;4-7H,3H2,1-2H3
InChIKeyVZALZKOPTOFUBT-UHFFFAOYSA-N
MW350.55 g/mol
LogP2.10
Rot. Bonds13

About N,N'-bis(3-aminopropyl)butane-1,4-diamine;1-(2-ethylphenyl)ethanone

N,N'-bis(3-aminopropyl)butane-1,4-diamine;1-(2-ethylphenyl)ethanone (PubChem CID 177368272) has the molecular formula C20H38N4O and a molecular weight of 350.55 g/mol. Its IUPAC name is N,N'-bis(3-aminopropyl)butane-1,4-diamine;1-(2-ethylphenyl)ethanone.

Molecular Properties

Compound NameN,N'-bis(3-aminopropyl)butane-1,4-diamine;1-(2-ethylphenyl)ethanone
PubChem CID177368272
Molecular FormulaC20H38N4O
Molecular Weight350.55 g/mol
Exact Mass350.30
IUPAC NameN,N'-bis(3-aminopropyl)butane-1,4-diamine;1-(2-ethylphenyl)ethanone
SMILESCCc1ccccc1C(C)=O.NCCCNCCCCNCCCN
InChIInChI=1S/C10H26N4.C10H12O/c11-5-3-9-13-7-1-2-8-14-10-4-6-12;1-3-9-6-4-5-7-10(9)8(2)11/h13-14H,1-12H2;4-7H,3H2,1-2H3
InChIKeyVZALZKOPTOFUBT-UHFFFAOYSA-N
XLogP2.10
TPSA93.17 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.55
LogP ≤ 52.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(2-aminoethyl)phenyl]ethanone;ethane
CID 145089346
1-[4-(3-aminopropylamino)butylamino]-1-(2-ethylphenyl)ethanol
CID 177368285
acetic acid;N'-(3-aminopropyl)butane-1,4-diamine
CID 173249566
N-[3-[4-(3-aminopropylamino)butylamino]propyl]-2-phenylacetamide
CID 71541381
2-[2-(pentylamino)ethyl]benzoic acid
CID 104546845
N-[4-(3-aminopropylamino)butyl]-2,2-dihydroxyacetamide;trihydrochloride
CID 135056308
1-N,2-N-bis(4-aminobutyl)benzene-1,2-dicarboxamide
CID 171064318
N-[3-[4-(3-aminopropylamino)butylamino]propyl]-2-methylpropanamide
CID 154982765
N-(3-aminopropyl)-2,2-diphenylacetamide
CID 10539859
2-ethyl-N-(6-hydroxyhexyl)benzamide
CID 103918854
methyl 2-[(2-aminoethylamino)methyl]benzoate
CID 60889481
N-[2-[4-(3-aminopropylamino)butylamino]ethyl]acetamide
CID 59687521

Frequently Asked Questions

What is the IUPAC name of N,N'-bis(3-aminopropyl)butane-1,4-diamine;1-(2-ethylphenyl)ethanone?
The IUPAC name of N,N'-bis(3-aminopropyl)butane-1,4-diamine;1-(2-ethylphenyl)ethanone (CID 177368272) is N,N'-bis(3-aminopropyl)butane-1,4-diamine;1-(2-ethylphenyl)ethanone.
What is the SMILES notation for N,N'-bis(3-aminopropyl)butane-1,4-diamine;1-(2-ethylphenyl)ethanone?
The canonical SMILES for N,N'-bis(3-aminopropyl)butane-1,4-diamine;1-(2-ethylphenyl)ethanone is CCc1ccccc1C(C)=O.NCCCNCCCCNCCCN.
What is the InChIKey of N,N'-bis(3-aminopropyl)butane-1,4-diamine;1-(2-ethylphenyl)ethanone?
The InChIKey is VZALZKOPTOFUBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H26N4.C10H12O/c11-5-3-9-13-7-1-2-8-14-10-4-6-12;1-3-9-6-4-5-7-10(9)8(2)11/h13-14H,1-12H2;4-7H,3H2,1-2H3.
What are the key properties of N,N'-bis(3-aminopropyl)butane-1,4-diamine;1-(2-ethylphenyl)ethanone?
N,N'-bis(3-aminopropyl)butane-1,4-diamine;1-(2-ethylphenyl)ethanone has a molecular weight of 350.55 g/mol, XLogP of 2.10, 13 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-bis(3-aminopropyl)butane-1,4-diamine;1-(2-ethylphenyl)ethanone is sourced from PubChem (CID 177368272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).