2-[4-(1-aminoethyl)phenyl]-N-(3-aminopropyl)acetamide

C13H21N3O — CID 123947658

IUPAC2-[4-(1-aminoethyl)phenyl]-N-(3-aminopropyl)acetamide
SMILESCC(N)c1ccc(CC(=O)NCCCN)cc1
InChIInChI=1S/C13H21N3O/c1-10(15)12-5-3-11(4-6-12)9-13(17)16-8-2-7-14/h3-6,10H,2,7-9,14-15H2,1H3,(H,16,17)
InChIKeyJPIHYOSOTBFWCN-UHFFFAOYSA-N
MW235.33 g/mol
LogP0.71
Rot. Bonds6

About 2-[4-(1-aminoethyl)phenyl]-N-(3-aminopropyl)acetamide

2-[4-(1-aminoethyl)phenyl]-N-(3-aminopropyl)acetamide (PubChem CID 123947658) has the molecular formula C13H21N3O and a molecular weight of 235.33 g/mol. Its IUPAC name is 2-[4-(1-aminoethyl)phenyl]-N-(3-aminopropyl)acetamide.

Molecular Properties

Compound Name2-[4-(1-aminoethyl)phenyl]-N-(3-aminopropyl)acetamide
PubChem CID123947658
Molecular FormulaC13H21N3O
Molecular Weight235.33 g/mol
Exact Mass235.17
IUPAC Name2-[4-(1-aminoethyl)phenyl]-N-(3-aminopropyl)acetamide
SMILESCC(N)c1ccc(CC(=O)NCCCN)cc1
InChIInChI=1S/C13H21N3O/c1-10(15)12-5-3-11(4-6-12)9-13(17)16-8-2-7-14/h3-6,10H,2,7-9,14-15H2,1H3,(H,16,17)
InChIKeyJPIHYOSOTBFWCN-UHFFFAOYSA-N
XLogP0.71
TPSA81.14 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.33
LogP ≤ 50.71
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

N-(3-aminopropyl)-2-(4-chlorophenyl)acetamide;hydrochloride
CID 119408603
2-(4-acetamidophenyl)-N-(3-aminopropyl)acetamide
CID 108792677
N-(4-aminobutyl)-2-(4-methylphenyl)acetamide
CID 60895939
3-[[2-(4-propan-2-ylphenyl)acetyl]amino]propylcarbamic acid
CID 71019277
2-(4-aminophenyl)-N-[3-(4-propan-2-ylphenyl)propyl]acetamide
CID 119781845
N-(3-methoxypropyl)-2-(4-propan-2-ylphenyl)acetamide
CID 110766794
2-(4-acetamidophenyl)-N-(6-aminohexyl)acetamide
CID 108792623
N-[3-[4-(3-aminopropylamino)butylamino]propyl]-2-phenylacetamide
CID 71541381
N-(5-amino-4-methylpentyl)-2-(4-methylphenyl)acetamide
CID 114150778
N-(3-aminopropyl)-2-(3,4-dichlorophenyl)acetamide;hydrochloride
CID 119407523
N-(3-aminopropyl)-2-(3-propan-2-yloxyphenyl)acetamide;hydrochloride
CID 119405627
3-amino-N-[3-(4-propan-2-ylphenyl)propyl]propanamide;hydrochloride
CID 119322586

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1-aminoethyl)phenyl]-N-(3-aminopropyl)acetamide?
The IUPAC name of 2-[4-(1-aminoethyl)phenyl]-N-(3-aminopropyl)acetamide (CID 123947658) is 2-[4-(1-aminoethyl)phenyl]-N-(3-aminopropyl)acetamide.
What is the SMILES notation for 2-[4-(1-aminoethyl)phenyl]-N-(3-aminopropyl)acetamide?
The canonical SMILES for 2-[4-(1-aminoethyl)phenyl]-N-(3-aminopropyl)acetamide is CC(N)c1ccc(CC(=O)NCCCN)cc1.
What is the InChIKey of 2-[4-(1-aminoethyl)phenyl]-N-(3-aminopropyl)acetamide?
The InChIKey is JPIHYOSOTBFWCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O/c1-10(15)12-5-3-11(4-6-12)9-13(17)16-8-2-7-14/h3-6,10H,2,7-9,14-15H2,1H3,(H,16,17).
What are the key properties of 2-[4-(1-aminoethyl)phenyl]-N-(3-aminopropyl)acetamide?
2-[4-(1-aminoethyl)phenyl]-N-(3-aminopropyl)acetamide has a molecular weight of 235.33 g/mol, XLogP of 0.71, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1-aminoethyl)phenyl]-N-(3-aminopropyl)acetamide is sourced from PubChem (CID 123947658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).