N-[[5-chloro-2-(2,6-difluoro-3-methylphenyl)phenyl]methyl]propan-1-amine

C17H18ClF2N — CID 82803406

IUPACN-[[5-chloro-2-(2,6-difluoro-3-methylphenyl)phenyl]methyl]propan-1-amine
SMILESCCCNCc1cc(Cl)ccc1-c1c(F)ccc(C)c1F
InChIInChI=1S/C17H18ClF2N/c1-3-8-21-10-12-9-13(18)5-6-14(12)16-15(19)7-4-11(2)17(16)20/h4-7,9,21H,3,8,10H2,1-2H3
InChIKeyJUSCHJWQHDMXBN-UHFFFAOYSA-N
MW309.79 g/mol
LogP5.09
Rot. Bonds5

About N-[[5-chloro-2-(2,6-difluoro-3-methylphenyl)phenyl]methyl]propan-1-amine

N-[[5-chloro-2-(2,6-difluoro-3-methylphenyl)phenyl]methyl]propan-1-amine (PubChem CID 82803406) has the molecular formula C17H18ClF2N and a molecular weight of 309.79 g/mol. Its IUPAC name is N-[[5-chloro-2-(2,6-difluoro-3-methylphenyl)phenyl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[5-chloro-2-(2,6-difluoro-3-methylphenyl)phenyl]methyl]propan-1-amine
PubChem CID82803406
Molecular FormulaC17H18ClF2N
Molecular Weight309.79 g/mol
Exact Mass309.11
IUPAC NameN-[[5-chloro-2-(2,6-difluoro-3-methylphenyl)phenyl]methyl]propan-1-amine
SMILESCCCNCc1cc(Cl)ccc1-c1c(F)ccc(C)c1F
InChIInChI=1S/C17H18ClF2N/c1-3-8-21-10-12-9-13(18)5-6-14(12)16-15(19)7-4-11(2)17(16)20/h4-7,9,21H,3,8,10H2,1-2H3
InChIKeyJUSCHJWQHDMXBN-UHFFFAOYSA-N
XLogP5.09
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500309.79
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-[[5-chloro-2-(2-fluoro-5-methylphenyl)phenyl]methyl]propan-1-amine
CID 66159702
N-[[5-chloro-2-(2-chloro-5-fluorophenyl)phenyl]methyl]propan-1-amine
CID 105395708
N-[[5-chloro-2-(3-methylphenyl)phenyl]methyl]propan-1-amine
CID 66161087
N-[[5-chloro-2-(4-ethylphenyl)phenyl]methyl]propan-1-amine
CID 66159130
N-[[5-chloro-2-(4-methoxy-3-methylphenyl)phenyl]methyl]propan-1-amine
CID 66158083
N-[[5-chloro-2-(3-chlorothiophen-2-yl)phenyl]methyl]propan-1-amine
CID 107360564
N-[[5-chloro-2-(1-methylpyrazol-3-yl)phenyl]methyl]propan-1-amine
CID 103131639
4-chloro-2-methyl-6-(propylaminomethyl)phenol
CID 115904498
N-[[4-chloro-2-(3-chloro-4-methylphenyl)phenyl]methyl]propan-1-amine
CID 115504137
N-[(2-fluoro-5-methylphenyl)methyl]propan-1-amine
CID 61033992
N-[(2-butyl-4-chlorophenyl)methyl]propan-1-amine
CID 106659194
N-[[4-chloro-2-(2-chloro-5-fluorophenyl)phenyl]methyl]propan-1-amine
CID 105395768

Frequently Asked Questions

What is the IUPAC name of N-[[5-chloro-2-(2,6-difluoro-3-methylphenyl)phenyl]methyl]propan-1-amine?
The IUPAC name of N-[[5-chloro-2-(2,6-difluoro-3-methylphenyl)phenyl]methyl]propan-1-amine (CID 82803406) is N-[[5-chloro-2-(2,6-difluoro-3-methylphenyl)phenyl]methyl]propan-1-amine.
What is the SMILES notation for N-[[5-chloro-2-(2,6-difluoro-3-methylphenyl)phenyl]methyl]propan-1-amine?
The canonical SMILES for N-[[5-chloro-2-(2,6-difluoro-3-methylphenyl)phenyl]methyl]propan-1-amine is CCCNCc1cc(Cl)ccc1-c1c(F)ccc(C)c1F.
What is the InChIKey of N-[[5-chloro-2-(2,6-difluoro-3-methylphenyl)phenyl]methyl]propan-1-amine?
The InChIKey is JUSCHJWQHDMXBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClF2N/c1-3-8-21-10-12-9-13(18)5-6-14(12)16-15(19)7-4-11(2)17(16)20/h4-7,9,21H,3,8,10H2,1-2H3.
What are the key properties of N-[[5-chloro-2-(2,6-difluoro-3-methylphenyl)phenyl]methyl]propan-1-amine?
N-[[5-chloro-2-(2,6-difluoro-3-methylphenyl)phenyl]methyl]propan-1-amine has a molecular weight of 309.79 g/mol, XLogP of 5.09, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-chloro-2-(2,6-difluoro-3-methylphenyl)phenyl]methyl]propan-1-amine is sourced from PubChem (CID 82803406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).