N-[[1-(2-chloro-4-fluorophenyl)-3-propylcyclobutyl]methyl]-2-methylpropan-1-amine

C18H27ClFN — CID 65010796

IUPACN-[[1-(2-chloro-4-fluorophenyl)-3-propylcyclobutyl]methyl]-2-methylpropan-1-amine
SMILESCCCC1CC(CNCC(C)C)(c2ccc(F)cc2Cl)C1
InChIInChI=1S/C18H27ClFN/c1-4-5-14-9-18(10-14,12-21-11-13(2)3)16-7-6-15(20)8-17(16)19/h6-8,13-14,21H,4-5,9-12H2,1-3H3
InChIKeyAEYYPCMANUUBCP-UHFFFAOYSA-N
MW311.87 g/mol
LogP5.17
Rot. Bonds7

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

N-[[1-(2-chloro-4-fluorophenyl)-3-propylcyclobutyl]methyl]-2-methylpropan-1-amine (PubChem CID 65010796) has the molecular formula C18H27ClFN and a molecular weight of 311.87 g/mol. Its IUPAC name is N-[[1-(2-chloro-4-fluorophenyl)-3-propylcyclobutyl]methyl]-2-methylpropan-1-amine.

Molecular Properties

Compound NameN-[[1-(2-chloro-4-fluorophenyl)-3-propylcyclobutyl]methyl]-2-methylpropan-1-amine
PubChem CID65010796
Molecular FormulaC18H27ClFN
Molecular Weight311.87 g/mol
Exact Mass311.18
IUPAC NameN-[[1-(2-chloro-4-fluorophenyl)-3-propylcyclobutyl]methyl]-2-methylpropan-1-amine
SMILESCCCC1CC(CNCC(C)C)(c2ccc(F)cc2Cl)C1
InChIInChI=1S/C18H27ClFN/c1-4-5-14-9-18(10-14,12-21-11-13(2)3)16-7-6-15(20)8-17(16)19/h6-8,13-14,21H,4-5,9-12H2,1-3H3
InChIKeyAEYYPCMANUUBCP-UHFFFAOYSA-N
XLogP5.17
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500311.87
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

N-[[1-(3-chloro-2-fluorophenyl)-3-propylcyclobutyl]methyl]-2-methylpropan-1-amine
CID 82791443
N-[[1-(2-chloro-4-fluorophenyl)cyclopent-3-en-1-yl]methyl]-2-methylpropan-1-amine
CID 65353467
N-[[1-(2-chloro-6-fluorophenyl)-3-propylcyclobutyl]methyl]-2-methylpropan-1-amine
CID 65013581
N-[[1-(2-methoxyphenyl)-3-propylcyclobutyl]methyl]-2-methylpropan-1-amine
CID 65013877
N-[[1-(2-chlorophenyl)-3-ethylcyclobutyl]methyl]-2-methylpropan-1-amine
CID 64998152
N-[[1-(2-chloro-4-fluorophenyl)-3-ethylcyclobutyl]methyl]-2-methoxyethanamine
CID 64999342
N-[[1-(2,4-dichlorophenyl)-3-propan-2-ylcyclobutyl]methyl]-2-methylpropan-1-amine
CID 65017042
1-[1-(2-chloro-4-fluorophenyl)-3-propan-2-ylcyclobutyl]-N-methylmethanamine
CID 65016900
N-[[1-(2-chlorophenyl)-3-propylcyclobutyl]methyl]propan-1-amine
CID 65013812
N-[[1-(3-methoxyphenyl)-3-propylcyclobutyl]methyl]-2-methylpropan-1-amine
CID 65010904
N-[[1-(2,4-dichlorophenyl)cyclobutyl]methyl]-2-methylpropan-1-amine
CID 55195361
N-[[1-(2-chloro-6-fluorophenyl)-3-ethylcyclobutyl]methyl]-2-methylpropan-1-amine
CID 64998212

Frequently Asked Questions

What is the IUPAC name of N-[[1-(2-chloro-4-fluorophenyl)-3-propylcyclobutyl]methyl]-2-methylpropan-1-amine?
The IUPAC name of N-[[1-(2-chloro-4-fluorophenyl)-3-propylcyclobutyl]methyl]-2-methylpropan-1-amine (CID 65010796) is N-[[1-(2-chloro-4-fluorophenyl)-3-propylcyclobutyl]methyl]-2-methylpropan-1-amine.
What is the SMILES notation for N-[[1-(2-chloro-4-fluorophenyl)-3-propylcyclobutyl]methyl]-2-methylpropan-1-amine?
The canonical SMILES for N-[[1-(2-chloro-4-fluorophenyl)-3-propylcyclobutyl]methyl]-2-methylpropan-1-amine is CCCC1CC(CNCC(C)C)(c2ccc(F)cc2Cl)C1.
What is the InChIKey of N-[[1-(2-chloro-4-fluorophenyl)-3-propylcyclobutyl]methyl]-2-methylpropan-1-amine?
The InChIKey is AEYYPCMANUUBCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27ClFN/c1-4-5-14-9-18(10-14,12-21-11-13(2)3)16-7-6-15(20)8-17(16)19/h6-8,13-14,21H,4-5,9-12H2,1-3H3.
What are the key properties of N-[[1-(2-chloro-4-fluorophenyl)-3-propylcyclobutyl]methyl]-2-methylpropan-1-amine?
N-[[1-(2-chloro-4-fluorophenyl)-3-propylcyclobutyl]methyl]-2-methylpropan-1-amine has a molecular weight of 311.87 g/mol, XLogP of 5.17, 7 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)-3-propylcyclobutyl]methyl]-2-methylpropan-1-amine is sourced from PubChem (CID 65010796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).