N-[2-(4-aminophenyl)ethyl]-4-(3-bromophenoxy)butanamide

C18H21BrN2O2 — CID 119548665

IUPACN-[2-(4-aminophenyl)ethyl]-4-(3-bromophenoxy)butanamide
SMILESNc1ccc(CCNC(=O)CCCOc2cccc(Br)c2)cc1
InChIInChI=1S/C18H21BrN2O2/c19-15-3-1-4-17(13-15)23-12-2-5-18(22)21-11-10-14-6-8-16(20)9-7-14/h1,3-4,6-9,13H,2,5,10-12,20H2,(H,21,22)
InChIKeyMQDLEQFWSZGMPW-UHFFFAOYSA-N
MW377.28 g/mol
LogP3.55
Rot. Bonds8

About N-[2-(4-aminophenyl)ethyl]-4-(3-bromophenoxy)butanamide

N-[2-(4-aminophenyl)ethyl]-4-(3-bromophenoxy)butanamide (PubChem CID 119548665) has the molecular formula C18H21BrN2O2 and a molecular weight of 377.28 g/mol. Its IUPAC name is N-[2-(4-aminophenyl)ethyl]-4-(3-bromophenoxy)butanamide.

Molecular Properties

Compound NameN-[2-(4-aminophenyl)ethyl]-4-(3-bromophenoxy)butanamide
PubChem CID119548665
Molecular FormulaC18H21BrN2O2
Molecular Weight377.28 g/mol
Exact Mass376.08
IUPAC NameN-[2-(4-aminophenyl)ethyl]-4-(3-bromophenoxy)butanamide
SMILESNc1ccc(CCNC(=O)CCCOc2cccc(Br)c2)cc1
InChIInChI=1S/C18H21BrN2O2/c19-15-3-1-4-17(13-15)23-12-2-5-18(22)21-11-10-14-6-8-16(20)9-7-14/h1,3-4,6-9,13H,2,5,10-12,20H2,(H,21,22)
InChIKeyMQDLEQFWSZGMPW-UHFFFAOYSA-N
XLogP3.55
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.28
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-(3-acetylphenoxy)-N-[2-(4-aminophenyl)ethyl]butanamide;hydrochloride
CID 119549182
N-[2-(4-aminophenyl)ethyl]-5-(4-bromophenoxy)pentanamide;hydrochloride
CID 119547618
4-amino-N-[2-(3-bromophenoxy)ethyl]butanamide;hydrochloride
CID 119301997
2-(3-bromophenoxy)-N-[2-(4-fluorophenyl)ethyl]acetamide
CID 7935362
N-[2-(3-bromophenoxy)ethyl]-4-(methylamino)butanamide;hydrochloride
CID 119746365
N-[2-(3-bromophenoxy)ethyl]butanamide
CID 113099626
3-(3-bromophenoxy)-N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]propanamide
CID 9170692
N-[2-(4-aminophenyl)ethyl]-3-(3,5-dimethylphenoxy)propanamide
CID 119548986
4-(3-bromophenoxy)-N-(3-oxo-3-pyrrolidin-1-ylpropyl)butanamide
CID 17459733
N-[2-(3-aminophenoxy)ethyl]-3-phenylpropanamide
CID 39384701
4-(3-bromophenoxy)-N-[(3-chlorophenyl)methyl]butanamide
CID 7959313
N-[2-(4-aminophenyl)ethyl]-3-(3-methoxyphenyl)propanamide
CID 119549328

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-aminophenyl)ethyl]-4-(3-bromophenoxy)butanamide?
The IUPAC name of N-[2-(4-aminophenyl)ethyl]-4-(3-bromophenoxy)butanamide (CID 119548665) is N-[2-(4-aminophenyl)ethyl]-4-(3-bromophenoxy)butanamide.
What is the SMILES notation for N-[2-(4-aminophenyl)ethyl]-4-(3-bromophenoxy)butanamide?
The canonical SMILES for N-[2-(4-aminophenyl)ethyl]-4-(3-bromophenoxy)butanamide is Nc1ccc(CCNC(=O)CCCOc2cccc(Br)c2)cc1.
What is the InChIKey of N-[2-(4-aminophenyl)ethyl]-4-(3-bromophenoxy)butanamide?
The InChIKey is MQDLEQFWSZGMPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21BrN2O2/c19-15-3-1-4-17(13-15)23-12-2-5-18(22)21-11-10-14-6-8-16(20)9-7-14/h1,3-4,6-9,13H,2,5,10-12,20H2,(H,21,22).
What are the key properties of N-[2-(4-aminophenyl)ethyl]-4-(3-bromophenoxy)butanamide?
N-[2-(4-aminophenyl)ethyl]-4-(3-bromophenoxy)butanamide has a molecular weight of 377.28 g/mol, XLogP of 3.55, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-aminophenyl)ethyl]-4-(3-bromophenoxy)butanamide is sourced from PubChem (CID 119548665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).