N-[1-(3-aminophenyl)ethyl]-4-methoxy-N-methylbutanamide

C14H22N2O2 — CID 78984491

IUPACN-[1-(3-aminophenyl)ethyl]-4-methoxy-N-methylbutanamide
SMILESCOCCCC(=O)N(C)C(C)c1cccc(N)c1
InChIInChI=1S/C14H22N2O2/c1-11(12-6-4-7-13(15)10-12)16(2)14(17)8-5-9-18-3/h4,6-7,10-11H,5,8-9,15H2,1-3H3
InChIKeyWTCSKRQVVXGSSE-UHFFFAOYSA-N
MW250.34 g/mol
LogP2.21
Rot. Bonds6

About N-[1-(3-aminophenyl)ethyl]-4-methoxy-N-methylbutanamide

N-[1-(3-aminophenyl)ethyl]-4-methoxy-N-methylbutanamide (PubChem CID 78984491) has the molecular formula C14H22N2O2 and a molecular weight of 250.34 g/mol. Its IUPAC name is N-[1-(3-aminophenyl)ethyl]-4-methoxy-N-methylbutanamide.

Molecular Properties

Compound NameN-[1-(3-aminophenyl)ethyl]-4-methoxy-N-methylbutanamide
PubChem CID78984491
Molecular FormulaC14H22N2O2
Molecular Weight250.34 g/mol
Exact Mass250.17
IUPAC NameN-[1-(3-aminophenyl)ethyl]-4-methoxy-N-methylbutanamide
SMILESCOCCCC(=O)N(C)C(C)c1cccc(N)c1
InChIInChI=1S/C14H22N2O2/c1-11(12-6-4-7-13(15)10-12)16(2)14(17)8-5-9-18-3/h4,6-7,10-11H,5,8-9,15H2,1-3H3
InChIKeyWTCSKRQVVXGSSE-UHFFFAOYSA-N
XLogP2.21
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[1-(3-aminophenyl)ethyl]-2-methoxy-N-methylacetamide
CID 61278164
N-[1-(3-aminophenyl)ethyl]-2-ethoxy-N-methylacetamide
CID 43549185
methyl N-[1-(3-aminophenyl)ethyl]-N-methylcarbamate
CID 43551139
N-[1-(3-aminophenyl)ethyl]-3-cyclopentyl-N-methylpropanamide
CID 43549235
N-[1-(3-aminophenyl)ethyl]-2-cycloheptyl-N-methylacetamide
CID 114457037
2-(3-aminophenyl)-N,N-bis(2-methoxyethyl)propanamide
CID 106590951
N-[3-[1-[4-(4-methoxyphenoxy)butanoyl-methylamino]ethyl]phenyl]benzamide
CID 46533483
1-[1-(3-aminophenyl)ethyl]-3-butyl-1-methylurea
CID 43551136
2-(3-aminophenyl)-N-methoxy-N-methylpropanamide
CID 106590965
methyl N-[1-(3-aminophenyl)ethyl-methylsulfamoyl]carbamate
CID 114461600
N-[1-(3-chlorophenyl)ethyl]-2-(2-methoxyethylamino)-N-methylacetamide
CID 79282652
N-(2-hydroxypropyl)-4-methoxy-N-methylbutanamide
CID 79543922

Frequently Asked Questions

What is the IUPAC name of N-[1-(3-aminophenyl)ethyl]-4-methoxy-N-methylbutanamide?
The IUPAC name of N-[1-(3-aminophenyl)ethyl]-4-methoxy-N-methylbutanamide (CID 78984491) is N-[1-(3-aminophenyl)ethyl]-4-methoxy-N-methylbutanamide.
What is the SMILES notation for N-[1-(3-aminophenyl)ethyl]-4-methoxy-N-methylbutanamide?
The canonical SMILES for N-[1-(3-aminophenyl)ethyl]-4-methoxy-N-methylbutanamide is COCCCC(=O)N(C)C(C)c1cccc(N)c1.
What is the InChIKey of N-[1-(3-aminophenyl)ethyl]-4-methoxy-N-methylbutanamide?
The InChIKey is WTCSKRQVVXGSSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O2/c1-11(12-6-4-7-13(15)10-12)16(2)14(17)8-5-9-18-3/h4,6-7,10-11H,5,8-9,15H2,1-3H3.
What are the key properties of N-[1-(3-aminophenyl)ethyl]-4-methoxy-N-methylbutanamide?
N-[1-(3-aminophenyl)ethyl]-4-methoxy-N-methylbutanamide has a molecular weight of 250.34 g/mol, XLogP of 2.21, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-aminophenyl)ethyl]-4-methoxy-N-methylbutanamide is sourced from PubChem (CID 78984491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).