N-[[1-(3-chloro-2-fluorophenyl)-3-propan-2-ylcyclobutyl]methyl]propan-1-amine

C17H25ClFN — CID 82806103

IUPACN-[[1-(3-chloro-2-fluorophenyl)-3-propan-2-ylcyclobutyl]methyl]propan-1-amine
SMILESCCCNCC1(c2cccc(Cl)c2F)CC(C(C)C)C1
InChIInChI=1S/C17H25ClFN/c1-4-8-20-11-17(9-13(10-17)12(2)3)14-6-5-7-15(18)16(14)19/h5-7,12-13,20H,4,8-11H2,1-3H3
InChIKeyVACOIHRMNJDXGG-UHFFFAOYSA-N
MW297.85 g/mol
LogP4.78
Rot. Bonds6

About N-[[1-(3-chloro-2-fluorophenyl)-3-propan-2-ylcyclobutyl]methyl]propan-1-amine

N-[[1-(3-chloro-2-fluorophenyl)-3-propan-2-ylcyclobutyl]methyl]propan-1-amine (PubChem CID 82806103) has the molecular formula C17H25ClFN and a molecular weight of 297.85 g/mol. Its IUPAC name is N-[[1-(3-chloro-2-fluorophenyl)-3-propan-2-ylcyclobutyl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[1-(3-chloro-2-fluorophenyl)-3-propan-2-ylcyclobutyl]methyl]propan-1-amine
PubChem CID82806103
Molecular FormulaC17H25ClFN
Molecular Weight297.85 g/mol
Exact Mass297.17
IUPAC NameN-[[1-(3-chloro-2-fluorophenyl)-3-propan-2-ylcyclobutyl]methyl]propan-1-amine
SMILESCCCNCC1(c2cccc(Cl)c2F)CC(C(C)C)C1
InChIInChI=1S/C17H25ClFN/c1-4-8-20-11-17(9-13(10-17)12(2)3)14-6-5-7-15(18)16(14)19/h5-7,12-13,20H,4,8-11H2,1-3H3
InChIKeyVACOIHRMNJDXGG-UHFFFAOYSA-N
XLogP4.78
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.85
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze N-[[1-(3-chloro-2-fluorophenyl)-3-propan-2-ylcyclobutyl]methyl]propan-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

N-[[1-(3-chloro-2-fluorophenyl)-3-propylcyclobutyl]methyl]-2-methylpropan-1-amine
CID 82791443
N-[[1-(3-chloro-2-fluorophenyl)-3-methylcyclobutyl]methyl]-2-methoxyethanamine
CID 82805738
N-[[1-(2-chlorophenyl)-3-propylcyclobutyl]methyl]propan-1-amine
CID 65013812
N-[[1-(2-fluorophenyl)-3-propan-2-ylcyclobutyl]methyl]-2-methoxyethanamine
CID 65017193
N-[[1-(2-chloro-6-fluorophenyl)-3-ethylcyclobutyl]methyl]propan-1-amine
CID 64998005
N-[[1-(3-chloro-2-fluorophenyl)cyclobutyl]methyl]cyclopropanamine
CID 82805310
N-[[5-(2-chloro-6-fluorophenyl)spiro[2.3]hexan-5-yl]methyl]propan-1-amine
CID 65008933
N-[[1-[(3-chloro-2-fluorophenyl)methyl]cyclobutyl]methyl]propan-1-amine
CID 102858970
N-[[5-(2,6-dichlorophenyl)spiro[2.3]hexan-5-yl]methyl]propan-1-amine
CID 65008495
N-[[2-(2-chlorophenyl)spiro[3.3]heptan-2-yl]methyl]propan-1-amine
CID 65009448
N-[[5-(3-chloro-2-fluorophenyl)spiro[2.3]hexan-5-yl]methyl]cyclopropanamine
CID 82806742
1-[1-(2-chloro-4-fluorophenyl)-3-propan-2-ylcyclobutyl]-N-methylmethanamine
CID 65016900

Frequently Asked Questions

What is the IUPAC name of N-[[1-(3-chloro-2-fluorophenyl)-3-propan-2-ylcyclobutyl]methyl]propan-1-amine?
The IUPAC name of N-[[1-(3-chloro-2-fluorophenyl)-3-propan-2-ylcyclobutyl]methyl]propan-1-amine (CID 82806103) is N-[[1-(3-chloro-2-fluorophenyl)-3-propan-2-ylcyclobutyl]methyl]propan-1-amine.
What is the SMILES notation for N-[[1-(3-chloro-2-fluorophenyl)-3-propan-2-ylcyclobutyl]methyl]propan-1-amine?
The canonical SMILES for N-[[1-(3-chloro-2-fluorophenyl)-3-propan-2-ylcyclobutyl]methyl]propan-1-amine is CCCNCC1(c2cccc(Cl)c2F)CC(C(C)C)C1.
What is the InChIKey of N-[[1-(3-chloro-2-fluorophenyl)-3-propan-2-ylcyclobutyl]methyl]propan-1-amine?
The InChIKey is VACOIHRMNJDXGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25ClFN/c1-4-8-20-11-17(9-13(10-17)12(2)3)14-6-5-7-15(18)16(14)19/h5-7,12-13,20H,4,8-11H2,1-3H3.
What are the key properties of N-[[1-(3-chloro-2-fluorophenyl)-3-propan-2-ylcyclobutyl]methyl]propan-1-amine?
N-[[1-(3-chloro-2-fluorophenyl)-3-propan-2-ylcyclobutyl]methyl]propan-1-amine has a molecular weight of 297.85 g/mol, XLogP of 4.78, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(3-chloro-2-fluorophenyl)-3-propan-2-ylcyclobutyl]methyl]propan-1-amine is sourced from PubChem (CID 82806103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).