N-[(2,6-difluoro-3-methylphenyl)-(3-iodophenyl)methyl]propan-1-amine

C17H18F2IN — CID 105027074

IUPACN-[(2,6-difluoro-3-methylphenyl)-(3-iodophenyl)methyl]propan-1-amine
SMILESCCCNC(c1cccc(I)c1)c1c(F)ccc(C)c1F
InChIInChI=1S/C17H18F2IN/c1-3-9-21-17(12-5-4-6-13(20)10-12)15-14(18)8-7-11(2)16(15)19/h4-8,10,17,21H,3,9H2,1-2H3
InChIKeyBTPBFLZIWHSJHP-UHFFFAOYSA-N
MW401.24 g/mol
LogP4.97
Rot. Bonds5

About N-[(2,6-difluoro-3-methylphenyl)-(3-iodophenyl)methyl]propan-1-amine

N-[(2,6-difluoro-3-methylphenyl)-(3-iodophenyl)methyl]propan-1-amine (PubChem CID 105027074) has the molecular formula C17H18F2IN and a molecular weight of 401.24 g/mol. Its IUPAC name is N-[(2,6-difluoro-3-methylphenyl)-(3-iodophenyl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[(2,6-difluoro-3-methylphenyl)-(3-iodophenyl)methyl]propan-1-amine
PubChem CID105027074
Molecular FormulaC17H18F2IN
Molecular Weight401.24 g/mol
Exact Mass401.05
IUPAC NameN-[(2,6-difluoro-3-methylphenyl)-(3-iodophenyl)methyl]propan-1-amine
SMILESCCCNC(c1cccc(I)c1)c1c(F)ccc(C)c1F
InChIInChI=1S/C17H18F2IN/c1-3-9-21-17(12-5-4-6-13(20)10-12)15-14(18)8-7-11(2)16(15)19/h4-8,10,17,21H,3,9H2,1-2H3
InChIKeyBTPBFLZIWHSJHP-UHFFFAOYSA-N
XLogP4.97
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.24
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze N-[(2,6-difluoro-3-methylphenyl)-(3-iodophenyl)methyl]propan-1-amine with MolForge

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

Launch Full Analysis

Related Compounds

N-[(2,6-difluorophenyl)-(3-iodophenyl)methyl]propan-1-amine
CID 115859755
N-[(3,4-dimethylphenyl)-(3-iodophenyl)methyl]propan-1-amine
CID 43493977
N-[(4-fluoro-2-methylphenyl)-(3-iodophenyl)methyl]propan-1-amine
CID 115852372
N-[(2,6-difluoro-3-methylphenyl)-(4-methylphenyl)methyl]propan-1-amine
CID 82797902
N-[(3-iodophenyl)-(2-methylphenyl)methyl]propan-1-amine
CID 115794712
N-[(2,6-difluoro-3-methylphenyl)-(2-iodophenyl)methyl]propan-1-amine
CID 105027016
N-[(3-bromophenyl)-(2,6-difluoro-3-methylphenyl)methyl]ethanamine
CID 82823036
N-[(3-iodophenyl)-(3-methylthiophen-2-yl)methyl]propan-1-amine
CID 63503327
N-[(2,6-difluoro-3-methylphenyl)-(5-methyl-3-pyridinyl)methyl]propan-1-amine
CID 105023117
N-[(4-fluoro-2,6-dimethylphenyl)-(3-fluorophenyl)methyl]propan-1-amine
CID 106878531
N-[(2,6-difluoro-3-methylphenyl)-(6-methyl-3-pyridinyl)methyl]propan-1-amine
CID 115854881
N-[(5-bromo-3-pyridinyl)-(2,6-difluoro-3-methylphenyl)methyl]propan-1-amine
CID 82802947

Frequently Asked Questions

What is the IUPAC name of N-[(2,6-difluoro-3-methylphenyl)-(3-iodophenyl)methyl]propan-1-amine?
The IUPAC name of N-[(2,6-difluoro-3-methylphenyl)-(3-iodophenyl)methyl]propan-1-amine (CID 105027074) is N-[(2,6-difluoro-3-methylphenyl)-(3-iodophenyl)methyl]propan-1-amine.
What is the SMILES notation for N-[(2,6-difluoro-3-methylphenyl)-(3-iodophenyl)methyl]propan-1-amine?
The canonical SMILES for N-[(2,6-difluoro-3-methylphenyl)-(3-iodophenyl)methyl]propan-1-amine is CCCNC(c1cccc(I)c1)c1c(F)ccc(C)c1F.
What is the InChIKey of N-[(2,6-difluoro-3-methylphenyl)-(3-iodophenyl)methyl]propan-1-amine?
The InChIKey is BTPBFLZIWHSJHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F2IN/c1-3-9-21-17(12-5-4-6-13(20)10-12)15-14(18)8-7-11(2)16(15)19/h4-8,10,17,21H,3,9H2,1-2H3.
What are the key properties of N-[(2,6-difluoro-3-methylphenyl)-(3-iodophenyl)methyl]propan-1-amine?
N-[(2,6-difluoro-3-methylphenyl)-(3-iodophenyl)methyl]propan-1-amine has a molecular weight of 401.24 g/mol, XLogP of 4.97, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,6-difluoro-3-methylphenyl)-(3-iodophenyl)methyl]propan-1-amine is sourced from PubChem (CID 105027074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).