N-(2-aminoethyl)-4-(4-formylphenoxy)butanamide

C13H18N2O3 — CID 39163097

IUPACN-(2-aminoethyl)-4-(4-formylphenoxy)butanamide
SMILESNCCNC(=O)CCCOc1ccc(C=O)cc1
InChIInChI=1S/C13H18N2O3/c14-7-8-15-13(17)2-1-9-18-12-5-3-11(10-16)4-6-12/h3-6,10H,1-2,7-9,14H2,(H,15,17)
InChIKeyUEHLICCPHDRBIF-UHFFFAOYSA-N
MW250.30 g/mol
LogP0.73
Rot. Bonds8

About N-(2-aminoethyl)-4-(4-formylphenoxy)butanamide

N-(2-aminoethyl)-4-(4-formylphenoxy)butanamide (PubChem CID 39163097) has the molecular formula C13H18N2O3 and a molecular weight of 250.30 g/mol. Its IUPAC name is N-(2-aminoethyl)-4-(4-formylphenoxy)butanamide.

Molecular Properties

Compound NameN-(2-aminoethyl)-4-(4-formylphenoxy)butanamide
PubChem CID39163097
Molecular FormulaC13H18N2O3
Molecular Weight250.30 g/mol
Exact Mass250.13
IUPAC NameN-(2-aminoethyl)-4-(4-formylphenoxy)butanamide
SMILESNCCNC(=O)CCCOc1ccc(C=O)cc1
InChIInChI=1S/C13H18N2O3/c14-7-8-15-13(17)2-1-9-18-12-5-3-11(10-16)4-6-12/h3-6,10H,1-2,7-9,14H2,(H,15,17)
InChIKeyUEHLICCPHDRBIF-UHFFFAOYSA-N
XLogP0.73
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 50.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(2-aminoethyl)-4-(4-ethoxyphenoxy)butanamide
CID 119382448
4-(4-formylphenoxy)butanehydrazide
CID 63568719
5-(4-formylphenoxy)pentanehydrazide
CID 63569079
4-(4-acetylphenoxy)-N-(3-aminopropyl)butanamide
CID 119405386
N-[3-(4-formylphenoxy)propyl]acetamide
CID 82037091
4-amino-N-[2-(4-chlorophenoxy)ethyl]butanamide;hydrochloride
CID 119271547
4-amino-N-[4-(4-fluorophenoxy)butyl]butanamide
CID 119274703
4-(2-fluoroethoxy)benzaldehyde
CID 15058649
7-amino-N-[2-(4-bromophenoxy)ethyl]heptanamide
CID 119757498
N-(3-aminopropyl)-3-(4-ethylphenoxy)propanamide
CID 110834162
4-[5-(4-formylphenoxy)pentoxy]benzaldehyde
CID 6421022
4-[12-(4-formylphenoxy)dodecoxy]benzaldehyde
CID 19038503

Frequently Asked Questions

What is the IUPAC name of N-(2-aminoethyl)-4-(4-formylphenoxy)butanamide?
The IUPAC name of N-(2-aminoethyl)-4-(4-formylphenoxy)butanamide (CID 39163097) is N-(2-aminoethyl)-4-(4-formylphenoxy)butanamide.
What is the SMILES notation for N-(2-aminoethyl)-4-(4-formylphenoxy)butanamide?
The canonical SMILES for N-(2-aminoethyl)-4-(4-formylphenoxy)butanamide is NCCNC(=O)CCCOc1ccc(C=O)cc1.
What is the InChIKey of N-(2-aminoethyl)-4-(4-formylphenoxy)butanamide?
The InChIKey is UEHLICCPHDRBIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3/c14-7-8-15-13(17)2-1-9-18-12-5-3-11(10-16)4-6-12/h3-6,10H,1-2,7-9,14H2,(H,15,17).
What are the key properties of N-(2-aminoethyl)-4-(4-formylphenoxy)butanamide?
N-(2-aminoethyl)-4-(4-formylphenoxy)butanamide has a molecular weight of 250.30 g/mol, XLogP of 0.73, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminoethyl)-4-(4-formylphenoxy)butanamide is sourced from PubChem (CID 39163097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).