N-[1-(2-chloro-4-fluorophenyl)-2-(2-methylphenyl)ethyl]propan-1-amine

C18H21ClFN — CID 63420114

IUPACN-[1-(2-chloro-4-fluorophenyl)-2-(2-methylphenyl)ethyl]propan-1-amine
SMILESCCCNC(Cc1ccccc1C)c1ccc(F)cc1Cl
InChIInChI=1S/C18H21ClFN/c1-3-10-21-18(11-14-7-5-4-6-13(14)2)16-9-8-15(20)12-17(16)19/h4-9,12,18,21H,3,10-11H2,1-2H3
InChIKeyVPXSEMBKSGYFKE-UHFFFAOYSA-N
MW305.82 g/mol
LogP5.07
Rot. Bonds6

About N-[1-(2-chloro-4-fluorophenyl)-2-(2-methylphenyl)ethyl]propan-1-amine

N-[1-(2-chloro-4-fluorophenyl)-2-(2-methylphenyl)ethyl]propan-1-amine (PubChem CID 63420114) has the molecular formula C18H21ClFN and a molecular weight of 305.82 g/mol. Its IUPAC name is N-[1-(2-chloro-4-fluorophenyl)-2-(2-methylphenyl)ethyl]propan-1-amine.

Molecular Properties

Compound NameN-[1-(2-chloro-4-fluorophenyl)-2-(2-methylphenyl)ethyl]propan-1-amine
PubChem CID63420114
Molecular FormulaC18H21ClFN
Molecular Weight305.82 g/mol
Exact Mass305.13
IUPAC NameN-[1-(2-chloro-4-fluorophenyl)-2-(2-methylphenyl)ethyl]propan-1-amine
SMILESCCCNC(Cc1ccccc1C)c1ccc(F)cc1Cl
InChIInChI=1S/C18H21ClFN/c1-3-10-21-18(11-14-7-5-4-6-13(14)2)16-9-8-15(20)12-17(16)19/h4-9,12,18,21H,3,10-11H2,1-2H3
InChIKeyVPXSEMBKSGYFKE-UHFFFAOYSA-N
XLogP5.07
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500305.82
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

N-[1-(2,4-difluorophenyl)-2-(2-methylphenyl)ethyl]propan-1-amine
CID 43496285
N-[1-(2-bromo-4-fluorophenyl)-2-(2-methylphenyl)ethyl]propan-1-amine
CID 63528107
N-[2-(2-chloro-5-fluorophenyl)-1-(2-methylphenyl)ethyl]propan-1-amine
CID 102618617
N-[1-(2-chloro-5-fluorophenyl)-2-(2-chlorophenyl)ethyl]propan-1-amine
CID 105394824
1-(2-chloro-4-fluorophenyl)-3-phenyl-N-propylpropan-1-amine
CID 63420157
N-[1-(2-chloro-4-fluorophenyl)-2-(5-ethylthiophen-2-yl)ethyl]propan-1-amine
CID 63419847
N-[1-(2-bromo-5-fluorophenyl)-2-(2-chlorophenyl)ethyl]propan-1-amine
CID 63529110
1-(2-chloro-4-fluorophenyl)-2-(2,5-dimethylphenyl)-N-methylethanamine
CID 63419886
N-[2-(4-fluoro-2-methylphenyl)-1-(2-fluorophenyl)ethyl]propan-1-amine
CID 114347863
N-[1-(3-chlorophenyl)-2-(5-fluoro-2-methylphenyl)ethyl]propan-1-amine
CID 105373665
N-[1-(5-bromo-2-fluorophenyl)-2-(2-methylphenyl)ethyl]propan-1-amine
CID 63528282
N-[1-(3-chloro-2-pyridinyl)-2-(5-fluoro-2-methylphenyl)ethyl]propan-1-amine
CID 103444762

Frequently Asked Questions

What is the IUPAC name of N-[1-(2-chloro-4-fluorophenyl)-2-(2-methylphenyl)ethyl]propan-1-amine?
The IUPAC name of N-[1-(2-chloro-4-fluorophenyl)-2-(2-methylphenyl)ethyl]propan-1-amine (CID 63420114) is N-[1-(2-chloro-4-fluorophenyl)-2-(2-methylphenyl)ethyl]propan-1-amine.
What is the SMILES notation for N-[1-(2-chloro-4-fluorophenyl)-2-(2-methylphenyl)ethyl]propan-1-amine?
The canonical SMILES for N-[1-(2-chloro-4-fluorophenyl)-2-(2-methylphenyl)ethyl]propan-1-amine is CCCNC(Cc1ccccc1C)c1ccc(F)cc1Cl.
What is the InChIKey of N-[1-(2-chloro-4-fluorophenyl)-2-(2-methylphenyl)ethyl]propan-1-amine?
The InChIKey is VPXSEMBKSGYFKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClFN/c1-3-10-21-18(11-14-7-5-4-6-13(14)2)16-9-8-15(20)12-17(16)19/h4-9,12,18,21H,3,10-11H2,1-2H3.
What are the key properties of N-[1-(2-chloro-4-fluorophenyl)-2-(2-methylphenyl)ethyl]propan-1-amine?
N-[1-(2-chloro-4-fluorophenyl)-2-(2-methylphenyl)ethyl]propan-1-amine has a molecular weight of 305.82 g/mol, XLogP of 5.07, 6 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)-2-(2-methylphenyl)ethyl]propan-1-amine is sourced from PubChem (CID 63420114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).