N-[(2,6-difluoro-3-methylphenyl)methyl]-N'-propan-2-ylethane-1,2-diamine

C13H20F2N2 — CID 113405301

IUPACN-[(2,6-difluoro-3-methylphenyl)methyl]-N'-propan-2-ylethane-1,2-diamine
SMILESCc1ccc(F)c(CNCCNC(C)C)c1F
InChIInChI=1S/C13H20F2N2/c1-9(2)17-7-6-16-8-11-12(14)5-4-10(3)13(11)15/h4-5,9,16-17H,6-8H2,1-3H3
InChIKeyDGEQYJMRMWCLSN-UHFFFAOYSA-N
MW242.31 g/mol
LogP2.36
Rot. Bonds6

About N-[(2,6-difluoro-3-methylphenyl)methyl]-N'-propan-2-ylethane-1,2-diamine

N-[(2,6-difluoro-3-methylphenyl)methyl]-N'-propan-2-ylethane-1,2-diamine (PubChem CID 113405301) has the molecular formula C13H20F2N2 and a molecular weight of 242.31 g/mol. Its IUPAC name is N-[(2,6-difluoro-3-methylphenyl)methyl]-N'-propan-2-ylethane-1,2-diamine.

Molecular Properties

Compound NameN-[(2,6-difluoro-3-methylphenyl)methyl]-N'-propan-2-ylethane-1,2-diamine
PubChem CID113405301
Molecular FormulaC13H20F2N2
Molecular Weight242.31 g/mol
Exact Mass242.16
IUPAC NameN-[(2,6-difluoro-3-methylphenyl)methyl]-N'-propan-2-ylethane-1,2-diamine
SMILESCc1ccc(F)c(CNCCNC(C)C)c1F
InChIInChI=1S/C13H20F2N2/c1-9(2)17-7-6-16-8-11-12(14)5-4-10(3)13(11)15/h4-5,9,16-17H,6-8H2,1-3H3
InChIKeyDGEQYJMRMWCLSN-UHFFFAOYSA-N
XLogP2.36
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.31
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze N-[(2,6-difluoro-3-methylphenyl)methyl]-N'-propan-2-ylethane-1,2-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(2,6-difluoro-3-methylphenyl)methyl]-N'-propan-2-ylethane-1,2-diamine?
The IUPAC name of N-[(2,6-difluoro-3-methylphenyl)methyl]-N'-propan-2-ylethane-1,2-diamine (CID 113405301) is N-[(2,6-difluoro-3-methylphenyl)methyl]-N'-propan-2-ylethane-1,2-diamine.
What is the SMILES notation for N-[(2,6-difluoro-3-methylphenyl)methyl]-N'-propan-2-ylethane-1,2-diamine?
The canonical SMILES for N-[(2,6-difluoro-3-methylphenyl)methyl]-N'-propan-2-ylethane-1,2-diamine is Cc1ccc(F)c(CNCCNC(C)C)c1F.
What is the InChIKey of N-[(2,6-difluoro-3-methylphenyl)methyl]-N'-propan-2-ylethane-1,2-diamine?
The InChIKey is DGEQYJMRMWCLSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20F2N2/c1-9(2)17-7-6-16-8-11-12(14)5-4-10(3)13(11)15/h4-5,9,16-17H,6-8H2,1-3H3.
What are the key properties of N-[(2,6-difluoro-3-methylphenyl)methyl]-N'-propan-2-ylethane-1,2-diamine?
N-[(2,6-difluoro-3-methylphenyl)methyl]-N'-propan-2-ylethane-1,2-diamine has a molecular weight of 242.31 g/mol, XLogP of 2.36, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,6-difluoro-3-methylphenyl)methyl]-N'-propan-2-ylethane-1,2-diamine is sourced from PubChem (CID 113405301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).