N-[[3-(2-chloro-4,5-dimethylphenyl)-4-fluorophenyl]methyl]cyclopropanamine

C18H19ClFN — CID 115484355

IUPACN-[[3-(2-chloro-4,5-dimethylphenyl)-4-fluorophenyl]methyl]cyclopropanamine
SMILESCc1cc(Cl)c(-c2cc(CNC3CC3)ccc2F)cc1C
InChIInChI=1S/C18H19ClFN/c1-11-7-15(17(19)8-12(11)2)16-9-13(3-6-18(16)20)10-21-14-4-5-14/h3,6-9,14,21H,4-5,10H2,1-2H3
InChIKeyXBCMLCXRQDEWAB-UHFFFAOYSA-N
MW303.81 g/mol
LogP5.01
Rot. Bonds4

About N-[[3-(2-chloro-4,5-dimethylphenyl)-4-fluorophenyl]methyl]cyclopropanamine

N-[[3-(2-chloro-4,5-dimethylphenyl)-4-fluorophenyl]methyl]cyclopropanamine (PubChem CID 115484355) has the molecular formula C18H19ClFN and a molecular weight of 303.81 g/mol. Its IUPAC name is N-[[3-(2-chloro-4,5-dimethylphenyl)-4-fluorophenyl]methyl]cyclopropanamine.

Molecular Properties

Compound NameN-[[3-(2-chloro-4,5-dimethylphenyl)-4-fluorophenyl]methyl]cyclopropanamine
PubChem CID115484355
Molecular FormulaC18H19ClFN
Molecular Weight303.81 g/mol
Exact Mass303.12
IUPAC NameN-[[3-(2-chloro-4,5-dimethylphenyl)-4-fluorophenyl]methyl]cyclopropanamine
SMILESCc1cc(Cl)c(-c2cc(CNC3CC3)ccc2F)cc1C
InChIInChI=1S/C18H19ClFN/c1-11-7-15(17(19)8-12(11)2)16-9-13(3-6-18(16)20)10-21-14-4-5-14/h3,6-9,14,21H,4-5,10H2,1-2H3
InChIKeyXBCMLCXRQDEWAB-UHFFFAOYSA-N
XLogP5.01
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500303.81
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

N-[[3-(2-chloro-4,5-difluorophenyl)-4-methylphenyl]methyl]cyclopropanamine
CID 107476925
N-[[4-(4-chloro-2,5-dimethylphenyl)-3-fluorophenyl]methyl]cyclopropanamine
CID 81441214
N-[[3-(2,6-difluoro-3-methylphenyl)-4-fluorophenyl]methyl]cyclopropanamine
CID 82803405
N-[[4-(2,5-dichlorophenyl)-3-methylphenyl]methyl]cyclopropanamine
CID 66481414
N-[[4-(2,4-difluoro-5-methylphenyl)-3-methylphenyl]methyl]cyclopropanamine
CID 79735800
N-[[2-(2-chloro-4,5-dimethylphenyl)phenyl]methyl]cyclopropanamine
CID 115484384
N-[[3-(2,4-difluorophenyl)-4-fluorophenyl]methyl]cyclopropanamine
CID 61033260
4-tert-butyl-N-[(3-chloro-4-fluorophenyl)methyl]cyclohexan-1-amine
CID 63476637
N-[[4-(2-fluorophenyl)-3-methylphenyl]methyl]cyclopropanamine
CID 66480229
N-[[4-(2,5-difluorophenyl)-3-fluorophenyl]methyl]cyclopropanamine
CID 81447955
N-[[3-(3-chloro-4-fluorophenoxy)-4-methylphenyl]methyl]cyclopropanamine
CID 105407336
4-ethyl-N-[(4-fluoro-3-methylphenyl)methyl]cyclohexan-1-amine
CID 63453712

Frequently Asked Questions

What is the IUPAC name of N-[[3-(2-chloro-4,5-dimethylphenyl)-4-fluorophenyl]methyl]cyclopropanamine?
The IUPAC name of N-[[3-(2-chloro-4,5-dimethylphenyl)-4-fluorophenyl]methyl]cyclopropanamine (CID 115484355) is N-[[3-(2-chloro-4,5-dimethylphenyl)-4-fluorophenyl]methyl]cyclopropanamine.
What is the SMILES notation for N-[[3-(2-chloro-4,5-dimethylphenyl)-4-fluorophenyl]methyl]cyclopropanamine?
The canonical SMILES for N-[[3-(2-chloro-4,5-dimethylphenyl)-4-fluorophenyl]methyl]cyclopropanamine is Cc1cc(Cl)c(-c2cc(CNC3CC3)ccc2F)cc1C.
What is the InChIKey of N-[[3-(2-chloro-4,5-dimethylphenyl)-4-fluorophenyl]methyl]cyclopropanamine?
The InChIKey is XBCMLCXRQDEWAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClFN/c1-11-7-15(17(19)8-12(11)2)16-9-13(3-6-18(16)20)10-21-14-4-5-14/h3,6-9,14,21H,4-5,10H2,1-2H3.
What are the key properties of N-[[3-(2-chloro-4,5-dimethylphenyl)-4-fluorophenyl]methyl]cyclopropanamine?
N-[[3-(2-chloro-4,5-dimethylphenyl)-4-fluorophenyl]methyl]cyclopropanamine has a molecular weight of 303.81 g/mol, XLogP of 5.01, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(2-chloro-4,5-dimethylphenyl)-4-fluorophenyl]methyl]cyclopropanamine is sourced from PubChem (CID 115484355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).