N-[2-(4-chloro-2-fluorophenyl)-1-(3-methylphenyl)ethyl]propan-1-amine

C18H21ClFN — CID 114855297

IUPACN-[2-(4-chloro-2-fluorophenyl)-1-(3-methylphenyl)ethyl]propan-1-amine
SMILESCCCNC(Cc1ccc(Cl)cc1F)c1cccc(C)c1
InChIInChI=1S/C18H21ClFN/c1-3-9-21-18(15-6-4-5-13(2)10-15)11-14-7-8-16(19)12-17(14)20/h4-8,10,12,18,21H,3,9,11H2,1-2H3
InChIKeyPMJWQARELNPCOL-UHFFFAOYSA-N
MW305.82 g/mol
LogP5.07
Rot. Bonds6

About N-[2-(4-chloro-2-fluorophenyl)-1-(3-methylphenyl)ethyl]propan-1-amine

N-[2-(4-chloro-2-fluorophenyl)-1-(3-methylphenyl)ethyl]propan-1-amine (PubChem CID 114855297) has the molecular formula C18H21ClFN and a molecular weight of 305.82 g/mol. Its IUPAC name is N-[2-(4-chloro-2-fluorophenyl)-1-(3-methylphenyl)ethyl]propan-1-amine.

Molecular Properties

Compound NameN-[2-(4-chloro-2-fluorophenyl)-1-(3-methylphenyl)ethyl]propan-1-amine
PubChem CID114855297
Molecular FormulaC18H21ClFN
Molecular Weight305.82 g/mol
Exact Mass305.13
IUPAC NameN-[2-(4-chloro-2-fluorophenyl)-1-(3-methylphenyl)ethyl]propan-1-amine
SMILESCCCNC(Cc1ccc(Cl)cc1F)c1cccc(C)c1
InChIInChI=1S/C18H21ClFN/c1-3-9-21-18(15-6-4-5-13(2)10-15)11-14-7-8-16(19)12-17(14)20/h4-8,10,12,18,21H,3,9,11H2,1-2H3
InChIKeyPMJWQARELNPCOL-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

2-(4-chloro-2-fluorophenyl)-1-(3,5-dimethylphenyl)-N-ethylethanamine
CID 105055557
N-[1-(3-chlorophenyl)-2-(5-fluoro-2-methylphenyl)ethyl]propan-1-amine
CID 105373665
N-[1-(3-bromophenyl)-2-(5-chloro-2-fluorophenyl)ethyl]propan-1-amine
CID 103048462
2-(4-chloro-2-fluorophenyl)-N-ethyl-1-phenylethanamine
CID 114855283
N-[1-(3-chlorophenyl)-2-(2-methylphenyl)ethyl]propan-1-amine
CID 60819521
2-(4-chloro-2-fluorophenyl)-1-(3-chloro-4-methylphenyl)-N-ethylethanamine
CID 105055513
N-[2-(4-chloro-3-fluorophenyl)-1-(3-chlorophenyl)ethyl]propan-1-amine
CID 107884482
2-(4-bromo-2-fluorophenyl)-1-(3-chlorophenyl)-N-ethylethanamine
CID 63412537
N-[2-(4-chloro-2-fluorophenyl)-1-(2,5-dimethylpyrazol-3-yl)ethyl]propan-1-amine
CID 105190484
N-[2-(4-chloro-2-fluorophenyl)-1-(2-methylpyrimidin-4-yl)ethyl]propan-1-amine
CID 114856789
N-[2-(furan-2-yl)-1-(3-methylphenyl)ethyl]propan-1-amine
CID 83176005
N-[1-(3,4-dimethylphenyl)-2-(2-fluorophenyl)ethyl]propan-1-amine
CID 43494023

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-chloro-2-fluorophenyl)-1-(3-methylphenyl)ethyl]propan-1-amine?
The IUPAC name of N-[2-(4-chloro-2-fluorophenyl)-1-(3-methylphenyl)ethyl]propan-1-amine (CID 114855297) is N-[2-(4-chloro-2-fluorophenyl)-1-(3-methylphenyl)ethyl]propan-1-amine.
What is the SMILES notation for N-[2-(4-chloro-2-fluorophenyl)-1-(3-methylphenyl)ethyl]propan-1-amine?
The canonical SMILES for N-[2-(4-chloro-2-fluorophenyl)-1-(3-methylphenyl)ethyl]propan-1-amine is CCCNC(Cc1ccc(Cl)cc1F)c1cccc(C)c1.
What is the InChIKey of N-[2-(4-chloro-2-fluorophenyl)-1-(3-methylphenyl)ethyl]propan-1-amine?
The InChIKey is PMJWQARELNPCOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClFN/c1-3-9-21-18(15-6-4-5-13(2)10-15)11-14-7-8-16(19)12-17(14)20/h4-8,10,12,18,21H,3,9,11H2,1-2H3.
What are the key properties of N-[2-(4-chloro-2-fluorophenyl)-1-(3-methylphenyl)ethyl]propan-1-amine?
N-[2-(4-chloro-2-fluorophenyl)-1-(3-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-[2-(4-chloro-2-fluorophenyl)-1-(3-methylphenyl)ethyl]propan-1-amine is sourced from PubChem (CID 114855297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).