N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-4-(methylamino)butanamide;hydrochloride

C13H18Cl3FN2O — CID 119686394

IUPACN-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-4-(methylamino)butanamide;hydrochloride
SMILESCNCCCC(=O)NC(C)c1cc(F)c(Cl)cc1Cl.Cl
InChIInChI=1S/C13H17Cl2FN2O.ClH/c1-8(18-13(19)4-3-5-17-2)9-6-12(16)11(15)7-10(9)14;/h6-8,17H,3-5H2,1-2H3,(H,18,19);1H
InChIKeyPTGIZJHICQKNKP-UHFFFAOYSA-N
MW343.66 g/mol
LogP3.73
Rot. Bonds6

About N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-4-(methylamino)butanamide;hydrochloride

N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-4-(methylamino)butanamide;hydrochloride (PubChem CID 119686394) has the molecular formula C13H18Cl3FN2O and a molecular weight of 343.66 g/mol. Its IUPAC name is N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-4-(methylamino)butanamide;hydrochloride.

Molecular Properties

Compound NameN-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-4-(methylamino)butanamide;hydrochloride
PubChem CID119686394
Molecular FormulaC13H18Cl3FN2O
Molecular Weight343.66 g/mol
Exact Mass342.05
IUPAC NameN-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-4-(methylamino)butanamide;hydrochloride
SMILESCNCCCC(=O)NC(C)c1cc(F)c(Cl)cc1Cl.Cl
InChIInChI=1S/C13H17Cl2FN2O.ClH/c1-8(18-13(19)4-3-5-17-2)9-6-12(16)11(15)7-10(9)14;/h6-8,17H,3-5H2,1-2H3,(H,18,19);1H
InChIKeyPTGIZJHICQKNKP-UHFFFAOYSA-N
XLogP3.73
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.66
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

7-amino-N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]heptanamide;hydrochloride
CID 119686390
tert-butyl N-[4-[[(1S)-1-(2,4-dichloro-5-fluorophenyl)ethyl]amino]-4-oxobutyl]carbamate
CID 9187263
N-[1-(2,4-difluorophenyl)ethyl]-4-(methylamino)butanamide;hydrochloride
CID 119686258
N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-4-thiophen-2-ylbutanamide
CID 112764256
4-[1-(2,4-dichloro-5-fluorophenyl)ethylamino]butanoic acid
CID 60782893
N-[1-(4-chlorophenyl)ethyl]-4-(methylamino)butanamide;hydrochloride
CID 119685501
N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-2-(diethylamino)acetamide
CID 112799664
4-amino-N-[1-(2-chloro-4-fluorophenyl)ethyl]butanamide;hydrochloride
CID 119330268
4-(4-acetyl-2-methoxyphenoxy)-N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]butanamide
CID 55738513
5-[1-(2,4-dichloro-5-fluorophenyl)ethylamino]pentanamide
CID 103529766
N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-3-(3,4-dimethoxyphenyl)propanamide
CID 112764247
4-amino-N-[1-(2-chloro-4-fluorophenyl)ethyl]butanamide
CID 119330269

Frequently Asked Questions

What is the IUPAC name of N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-4-(methylamino)butanamide;hydrochloride?
The IUPAC name of N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-4-(methylamino)butanamide;hydrochloride (CID 119686394) is N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-4-(methylamino)butanamide;hydrochloride.
What is the SMILES notation for N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-4-(methylamino)butanamide;hydrochloride?
The canonical SMILES for N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-4-(methylamino)butanamide;hydrochloride is CNCCCC(=O)NC(C)c1cc(F)c(Cl)cc1Cl.Cl.
What is the InChIKey of N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-4-(methylamino)butanamide;hydrochloride?
The InChIKey is PTGIZJHICQKNKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17Cl2FN2O.ClH/c1-8(18-13(19)4-3-5-17-2)9-6-12(16)11(15)7-10(9)14;/h6-8,17H,3-5H2,1-2H3,(H,18,19);1H.
What are the key properties of N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-4-(methylamino)butanamide;hydrochloride?
N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-4-(methylamino)butanamide;hydrochloride has a molecular weight of 343.66 g/mol, XLogP of 3.73, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-4-(methylamino)butanamide;hydrochloride is sourced from PubChem (CID 119686394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).