N-[[1-(2-chloro-4-fluorophenyl)cyclopent-3-en-1-yl]methyl]-2-methylpropan-1-amine

C16H21ClFN — CID 65353467

IUPACN-[[1-(2-chloro-4-fluorophenyl)cyclopent-3-en-1-yl]methyl]-2-methylpropan-1-amine
SMILESCC(C)CNCC1(c2ccc(F)cc2Cl)CC=CC1
InChIInChI=1S/C16H21ClFN/c1-12(2)10-19-11-16(7-3-4-8-16)14-6-5-13(18)9-15(14)17/h3-6,9,12,19H,7-8,10-11H2,1-2H3
InChIKeyRONJUECIPADAAB-UHFFFAOYSA-N
MW281.80 g/mol
LogP4.31
Rot. Bonds5

About N-[[1-(2-chloro-4-fluorophenyl)cyclopent-3-en-1-yl]methyl]-2-methylpropan-1-amine

N-[[1-(2-chloro-4-fluorophenyl)cyclopent-3-en-1-yl]methyl]-2-methylpropan-1-amine (PubChem CID 65353467) has the molecular formula C16H21ClFN and a molecular weight of 281.80 g/mol. Its IUPAC name is N-[[1-(2-chloro-4-fluorophenyl)cyclopent-3-en-1-yl]methyl]-2-methylpropan-1-amine.

Molecular Properties

Compound NameN-[[1-(2-chloro-4-fluorophenyl)cyclopent-3-en-1-yl]methyl]-2-methylpropan-1-amine
PubChem CID65353467
Molecular FormulaC16H21ClFN
Molecular Weight281.80 g/mol
Exact Mass281.13
IUPAC NameN-[[1-(2-chloro-4-fluorophenyl)cyclopent-3-en-1-yl]methyl]-2-methylpropan-1-amine
SMILESCC(C)CNCC1(c2ccc(F)cc2Cl)CC=CC1
InChIInChI=1S/C16H21ClFN/c1-12(2)10-19-11-16(7-3-4-8-16)14-6-5-13(18)9-15(14)17/h3-6,9,12,19H,7-8,10-11H2,1-2H3
InChIKeyRONJUECIPADAAB-UHFFFAOYSA-N
XLogP4.31
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.80
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-[[1-(2-chloro-4-fluorophenyl)-3-propylcyclobutyl]methyl]-2-methylpropan-1-amine
CID 65010796
N-[[1-(2,4-dichlorophenyl)cyclobutyl]methyl]-2-methylpropan-1-amine
CID 55195361
N-[[1-(2,4-dichlorophenyl)-3-propan-2-ylcyclobutyl]methyl]-2-methylpropan-1-amine
CID 65017042
N-[[1-[(2-chloro-4-fluorophenyl)methyl]cyclopentyl]methyl]-2-methylpropan-1-amine
CID 63507856
1-[1-(2-chloro-4-fluorophenyl)-3-propan-2-ylcyclobutyl]-N-methylmethanamine
CID 65016900
N-[[1-(2-chloro-4-fluorophenyl)-3,3-diethylcyclobutyl]methyl]propan-2-amine
CID 65001631
N-[[1-(2-chlorophenyl)cyclobutyl]methyl]-2-methylpropan-1-amine
CID 55091372
N-[[1-(2-chloro-4-fluorophenyl)cyclobutyl]methyl]-2-methylpropan-2-amine
CID 63038452
N-[[4-(2-chloro-4-fluorophenyl)oxan-4-yl]methyl]propan-1-amine
CID 63037575
5-fluoro-1-[(2-methylpropylamino)methyl]-2,3-dihydroinden-1-ol
CID 116532263
N-[[1-(3-fluorophenyl)-3,3-dimethylcyclobutyl]methyl]-2-methylpropan-1-amine
CID 64997970
N-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopent-3-en-1-yl]methyl]-2-methylpropan-1-amine
CID 65353730

Frequently Asked Questions

What is the IUPAC name of N-[[1-(2-chloro-4-fluorophenyl)cyclopent-3-en-1-yl]methyl]-2-methylpropan-1-amine?
The IUPAC name of N-[[1-(2-chloro-4-fluorophenyl)cyclopent-3-en-1-yl]methyl]-2-methylpropan-1-amine (CID 65353467) is N-[[1-(2-chloro-4-fluorophenyl)cyclopent-3-en-1-yl]methyl]-2-methylpropan-1-amine.
What is the SMILES notation for N-[[1-(2-chloro-4-fluorophenyl)cyclopent-3-en-1-yl]methyl]-2-methylpropan-1-amine?
The canonical SMILES for N-[[1-(2-chloro-4-fluorophenyl)cyclopent-3-en-1-yl]methyl]-2-methylpropan-1-amine is CC(C)CNCC1(c2ccc(F)cc2Cl)CC=CC1.
What is the InChIKey of N-[[1-(2-chloro-4-fluorophenyl)cyclopent-3-en-1-yl]methyl]-2-methylpropan-1-amine?
The InChIKey is RONJUECIPADAAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClFN/c1-12(2)10-19-11-16(7-3-4-8-16)14-6-5-13(18)9-15(14)17/h3-6,9,12,19H,7-8,10-11H2,1-2H3.
What are the key properties of N-[[1-(2-chloro-4-fluorophenyl)cyclopent-3-en-1-yl]methyl]-2-methylpropan-1-amine?
N-[[1-(2-chloro-4-fluorophenyl)cyclopent-3-en-1-yl]methyl]-2-methylpropan-1-amine has a molecular weight of 281.80 g/mol, XLogP of 4.31, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(2-chloro-4-fluorophenyl)cyclopent-3-en-1-yl]methyl]-2-methylpropan-1-amine is sourced from PubChem (CID 65353467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).