N-[3-(2,3-difluoro-4-methylphenyl)-2-methylbutyl]cyclopropanamine

C15H21F2N — CID 107514728

IUPACN-[3-(2,3-difluoro-4-methylphenyl)-2-methylbutyl]cyclopropanamine
SMILESCc1ccc(C(C)C(C)CNC2CC2)c(F)c1F
InChIInChI=1S/C15H21F2N/c1-9-4-7-13(15(17)14(9)16)11(3)10(2)8-18-12-5-6-12/h4,7,10-12,18H,5-6,8H2,1-3H3
InChIKeyBEAAHEZHMVYQOQ-UHFFFAOYSA-N
MW253.34 g/mol
LogP3.76
Rot. Bonds5

About N-[3-(2,3-difluoro-4-methylphenyl)-2-methylbutyl]cyclopropanamine

N-[3-(2,3-difluoro-4-methylphenyl)-2-methylbutyl]cyclopropanamine (PubChem CID 107514728) has the molecular formula C15H21F2N and a molecular weight of 253.34 g/mol. Its IUPAC name is N-[3-(2,3-difluoro-4-methylphenyl)-2-methylbutyl]cyclopropanamine.

Molecular Properties

Compound NameN-[3-(2,3-difluoro-4-methylphenyl)-2-methylbutyl]cyclopropanamine
PubChem CID107514728
Molecular FormulaC15H21F2N
Molecular Weight253.34 g/mol
Exact Mass253.16
IUPAC NameN-[3-(2,3-difluoro-4-methylphenyl)-2-methylbutyl]cyclopropanamine
SMILESCc1ccc(C(C)C(C)CNC2CC2)c(F)c1F
InChIInChI=1S/C15H21F2N/c1-9-4-7-13(15(17)14(9)16)11(3)10(2)8-18-12-5-6-12/h4,7,10-12,18H,5-6,8H2,1-3H3
InChIKeyBEAAHEZHMVYQOQ-UHFFFAOYSA-N
XLogP3.76
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.34
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of N-[3-(2,3-difluoro-4-methylphenyl)-2-methylbutyl]cyclopropanamine?
The IUPAC name of N-[3-(2,3-difluoro-4-methylphenyl)-2-methylbutyl]cyclopropanamine (CID 107514728) is N-[3-(2,3-difluoro-4-methylphenyl)-2-methylbutyl]cyclopropanamine.
What is the SMILES notation for N-[3-(2,3-difluoro-4-methylphenyl)-2-methylbutyl]cyclopropanamine?
The canonical SMILES for N-[3-(2,3-difluoro-4-methylphenyl)-2-methylbutyl]cyclopropanamine is Cc1ccc(C(C)C(C)CNC2CC2)c(F)c1F.
What is the InChIKey of N-[3-(2,3-difluoro-4-methylphenyl)-2-methylbutyl]cyclopropanamine?
The InChIKey is BEAAHEZHMVYQOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21F2N/c1-9-4-7-13(15(17)14(9)16)11(3)10(2)8-18-12-5-6-12/h4,7,10-12,18H,5-6,8H2,1-3H3.
What are the key properties of N-[3-(2,3-difluoro-4-methylphenyl)-2-methylbutyl]cyclopropanamine?
N-[3-(2,3-difluoro-4-methylphenyl)-2-methylbutyl]cyclopropanamine has a molecular weight of 253.34 g/mol, XLogP of 3.76, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2,3-difluoro-4-methylphenyl)-2-methylbutyl]cyclopropanamine is sourced from PubChem (CID 107514728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).