2-[(3-chloro-4-fluorophenyl)methyl]-2-ethyl-N-(2-methylpropyl)butan-1-amine

C17H27ClFN — CID 103041075

IUPAC2-[(3-chloro-4-fluorophenyl)methyl]-2-ethyl-N-(2-methylpropyl)butan-1-amine
SMILESCCC(CC)(CNCC(C)C)Cc1ccc(F)c(Cl)c1
InChIInChI=1S/C17H27ClFN/c1-5-17(6-2,12-20-11-13(3)4)10-14-7-8-16(19)15(18)9-14/h7-9,13,20H,5-6,10-12H2,1-4H3
InChIKeyQXDBGSHNBDZNSL-UHFFFAOYSA-N
MW299.86 g/mol
LogP5.07
Rot. Bonds8

About 2-[(3-chloro-4-fluorophenyl)methyl]-2-ethyl-N-(2-methylpropyl)butan-1-amine

2-[(3-chloro-4-fluorophenyl)methyl]-2-ethyl-N-(2-methylpropyl)butan-1-amine (PubChem CID 103041075) has the molecular formula C17H27ClFN and a molecular weight of 299.86 g/mol. Its IUPAC name is 2-[(3-chloro-4-fluorophenyl)methyl]-2-ethyl-N-(2-methylpropyl)butan-1-amine.

Molecular Properties

Compound Name2-[(3-chloro-4-fluorophenyl)methyl]-2-ethyl-N-(2-methylpropyl)butan-1-amine
PubChem CID103041075
Molecular FormulaC17H27ClFN
Molecular Weight299.86 g/mol
Exact Mass299.18
IUPAC Name2-[(3-chloro-4-fluorophenyl)methyl]-2-ethyl-N-(2-methylpropyl)butan-1-amine
SMILESCCC(CC)(CNCC(C)C)Cc1ccc(F)c(Cl)c1
InChIInChI=1S/C17H27ClFN/c1-5-17(6-2,12-20-11-13(3)4)10-14-7-8-16(19)15(18)9-14/h7-9,13,20H,5-6,10-12H2,1-4H3
InChIKeyQXDBGSHNBDZNSL-UHFFFAOYSA-N
XLogP5.07
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500299.86
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze 2-[(3-chloro-4-fluorophenyl)methyl]-2-ethyl-N-(2-methylpropyl)butan-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(3-chloro-4-fluorophenyl)-3,3-dimethyl-N-(2-methylpropyl)butan-1-amine
CID 103042327
2-[(2-chloro-6-fluorophenyl)methyl]-2-ethyl-N-(2-methylpropyl)butan-1-amine
CID 63507266
2-[(3-chloro-4-fluorophenyl)methyl]-2-ethylpropane-1,3-diol
CID 103042129
4-[2,2-bis(chloromethyl)-4-methylpentyl]-2-chloro-1-fluorobenzene
CID 103042148
2-ethyl-N-(2-methylpropyl)-2-(thiophen-3-ylmethyl)butan-1-amine
CID 55106895
3-(3-chloro-4-fluorophenyl)-2,2-dimethyl-N-propylpropan-1-amine
CID 103041034
N-[(3-chloro-4-fluorophenyl)methyl]-2-methylbutan-1-amine
CID 62538415
2-[(3-chloro-4-fluorophenyl)methyl]-2-methyl-N-propan-2-ylpentan-1-amine
CID 103041060
2-[(4-chlorophenyl)methyl]-2-ethyl-N-propan-2-ylbutan-1-amine
CID 63509501
2-[(3-chloro-4-fluorophenyl)methyl]-4-methyl-N-propylpentan-1-amine
CID 103040989
1-(3-chloro-4-fluorophenyl)-2,3-dimethylbutan-2-amine
CID 103039245
1-(3-chloro-4-fluorophenyl)-2,3-dimethylbutan-2-ol
CID 103038887

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chloro-4-fluorophenyl)methyl]-2-ethyl-N-(2-methylpropyl)butan-1-amine?
The IUPAC name of 2-[(3-chloro-4-fluorophenyl)methyl]-2-ethyl-N-(2-methylpropyl)butan-1-amine (CID 103041075) is 2-[(3-chloro-4-fluorophenyl)methyl]-2-ethyl-N-(2-methylpropyl)butan-1-amine.
What is the SMILES notation for 2-[(3-chloro-4-fluorophenyl)methyl]-2-ethyl-N-(2-methylpropyl)butan-1-amine?
The canonical SMILES for 2-[(3-chloro-4-fluorophenyl)methyl]-2-ethyl-N-(2-methylpropyl)butan-1-amine is CCC(CC)(CNCC(C)C)Cc1ccc(F)c(Cl)c1.
What is the InChIKey of 2-[(3-chloro-4-fluorophenyl)methyl]-2-ethyl-N-(2-methylpropyl)butan-1-amine?
The InChIKey is QXDBGSHNBDZNSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27ClFN/c1-5-17(6-2,12-20-11-13(3)4)10-14-7-8-16(19)15(18)9-14/h7-9,13,20H,5-6,10-12H2,1-4H3.
What are the key properties of 2-[(3-chloro-4-fluorophenyl)methyl]-2-ethyl-N-(2-methylpropyl)butan-1-amine?
2-[(3-chloro-4-fluorophenyl)methyl]-2-ethyl-N-(2-methylpropyl)butan-1-amine has a molecular weight of 299.86 g/mol, XLogP of 5.07, 8 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chloro-4-fluorophenyl)methyl]-2-ethyl-N-(2-methylpropyl)butan-1-amine is sourced from PubChem (CID 103041075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).