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

C18H21ClFN — CID 103041015

IUPAC2-[(3-chloro-4-fluorophenyl)methyl]-N-methyl-3-(3-methylphenyl)propan-1-amine
SMILESCNCC(Cc1cccc(C)c1)Cc1ccc(F)c(Cl)c1
InChIInChI=1S/C18H21ClFN/c1-13-4-3-5-14(8-13)9-16(12-21-2)10-15-6-7-18(20)17(19)11-15/h3-8,11,16,21H,9-10,12H2,1-2H3
InChIKeyYAVMTMYPLZNNOT-UHFFFAOYSA-N
MW305.82 g/mol
LogP4.41
Rot. Bonds6

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

2-[(3-chloro-4-fluorophenyl)methyl]-N-methyl-3-(3-methylphenyl)propan-1-amine (PubChem CID 103041015) has the molecular formula C18H21ClFN and a molecular weight of 305.82 g/mol. Its IUPAC name is 2-[(3-chloro-4-fluorophenyl)methyl]-N-methyl-3-(3-methylphenyl)propan-1-amine.

Molecular Properties

Compound Name2-[(3-chloro-4-fluorophenyl)methyl]-N-methyl-3-(3-methylphenyl)propan-1-amine
PubChem CID103041015
Molecular FormulaC18H21ClFN
Molecular Weight305.82 g/mol
Exact Mass305.13
IUPAC Name2-[(3-chloro-4-fluorophenyl)methyl]-N-methyl-3-(3-methylphenyl)propan-1-amine
SMILESCNCC(Cc1cccc(C)c1)Cc1ccc(F)c(Cl)c1
InChIInChI=1S/C18H21ClFN/c1-13-4-3-5-14(8-13)9-16(12-21-2)10-15-6-7-18(20)17(19)11-15/h3-8,11,16,21H,9-10,12H2,1-2H3
InChIKeyYAVMTMYPLZNNOT-UHFFFAOYSA-N
XLogP4.41
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.82
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-chloro-4-fluorophenyl)methyl]-N-methyl-3-(3-methylphenyl)propan-1-amine?
The IUPAC name of 2-[(3-chloro-4-fluorophenyl)methyl]-N-methyl-3-(3-methylphenyl)propan-1-amine (CID 103041015) is 2-[(3-chloro-4-fluorophenyl)methyl]-N-methyl-3-(3-methylphenyl)propan-1-amine.
What is the SMILES notation for 2-[(3-chloro-4-fluorophenyl)methyl]-N-methyl-3-(3-methylphenyl)propan-1-amine?
The canonical SMILES for 2-[(3-chloro-4-fluorophenyl)methyl]-N-methyl-3-(3-methylphenyl)propan-1-amine is CNCC(Cc1cccc(C)c1)Cc1ccc(F)c(Cl)c1.
What is the InChIKey of 2-[(3-chloro-4-fluorophenyl)methyl]-N-methyl-3-(3-methylphenyl)propan-1-amine?
The InChIKey is YAVMTMYPLZNNOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClFN/c1-13-4-3-5-14(8-13)9-16(12-21-2)10-15-6-7-18(20)17(19)11-15/h3-8,11,16,21H,9-10,12H2,1-2H3.
What are the key properties of 2-[(3-chloro-4-fluorophenyl)methyl]-N-methyl-3-(3-methylphenyl)propan-1-amine?
2-[(3-chloro-4-fluorophenyl)methyl]-N-methyl-3-(3-methylphenyl)propan-1-amine has a molecular weight of 305.82 g/mol, XLogP of 4.41, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chloro-4-fluorophenyl)methyl]-N-methyl-3-(3-methylphenyl)propan-1-amine is sourced from PubChem (CID 103041015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).