N-[[5-chloro-2-(2-fluoro-5-methylphenyl)phenyl]methyl]propan-1-amine

C17H19ClFN — CID 66159702

IUPACN-[[5-chloro-2-(2-fluoro-5-methylphenyl)phenyl]methyl]propan-1-amine
SMILESCCCNCc1cc(Cl)ccc1-c1cc(C)ccc1F
InChIInChI=1S/C17H19ClFN/c1-3-8-20-11-13-10-14(18)5-6-15(13)16-9-12(2)4-7-17(16)19/h4-7,9-10,20H,3,8,11H2,1-2H3
InChIKeyNKEGZILZXBDZBB-UHFFFAOYSA-N
MW291.80 g/mol
LogP4.95
Rot. Bonds5

About N-[[5-chloro-2-(2-fluoro-5-methylphenyl)phenyl]methyl]propan-1-amine

N-[[5-chloro-2-(2-fluoro-5-methylphenyl)phenyl]methyl]propan-1-amine (PubChem CID 66159702) has the molecular formula C17H19ClFN and a molecular weight of 291.80 g/mol. Its IUPAC name is N-[[5-chloro-2-(2-fluoro-5-methylphenyl)phenyl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[5-chloro-2-(2-fluoro-5-methylphenyl)phenyl]methyl]propan-1-amine
PubChem CID66159702
Molecular FormulaC17H19ClFN
Molecular Weight291.80 g/mol
Exact Mass291.12
IUPAC NameN-[[5-chloro-2-(2-fluoro-5-methylphenyl)phenyl]methyl]propan-1-amine
SMILESCCCNCc1cc(Cl)ccc1-c1cc(C)ccc1F
InChIInChI=1S/C17H19ClFN/c1-3-8-20-11-13-10-14(18)5-6-15(13)16-9-12(2)4-7-17(16)19/h4-7,9-10,20H,3,8,11H2,1-2H3
InChIKeyNKEGZILZXBDZBB-UHFFFAOYSA-N
XLogP4.95
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.80
LogP ≤ 54.95
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-(2,6-difluoro-3-methylphenyl)phenyl]methyl]propan-1-amine
CID 82803406
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-[(2-fluoro-5-methylphenyl)methyl]propan-1-amine
CID 61033992
N-[[5-chloro-2-(4-ethylphenyl)phenyl]methyl]propan-1-amine
CID 66159130
N-[(2-butyl-4-chlorophenyl)methyl]propan-1-amine
CID 106659194
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
N-[[5-chloro-2-(4-methoxy-3-methylphenyl)phenyl]methyl]propan-1-amine
CID 66158083
N-[[2-(2,4-dimethylphenyl)phenyl]methyl]propan-1-amine
CID 55110548
N-[[4-chloro-2-(2,4-dimethylphenyl)sulfanylphenyl]methyl]propan-1-amine
CID 114864026
N-[[4-chloro-2-(2-chloro-4-methylphenoxy)phenyl]methyl]propan-1-amine
CID 114857168

Frequently Asked Questions

What is the IUPAC name of N-[[5-chloro-2-(2-fluoro-5-methylphenyl)phenyl]methyl]propan-1-amine?
The IUPAC name of N-[[5-chloro-2-(2-fluoro-5-methylphenyl)phenyl]methyl]propan-1-amine (CID 66159702) is N-[[5-chloro-2-(2-fluoro-5-methylphenyl)phenyl]methyl]propan-1-amine.
What is the SMILES notation for N-[[5-chloro-2-(2-fluoro-5-methylphenyl)phenyl]methyl]propan-1-amine?
The canonical SMILES for N-[[5-chloro-2-(2-fluoro-5-methylphenyl)phenyl]methyl]propan-1-amine is CCCNCc1cc(Cl)ccc1-c1cc(C)ccc1F.
What is the InChIKey of N-[[5-chloro-2-(2-fluoro-5-methylphenyl)phenyl]methyl]propan-1-amine?
The InChIKey is NKEGZILZXBDZBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClFN/c1-3-8-20-11-13-10-14(18)5-6-15(13)16-9-12(2)4-7-17(16)19/h4-7,9-10,20H,3,8,11H2,1-2H3.
What are the key properties of N-[[5-chloro-2-(2-fluoro-5-methylphenyl)phenyl]methyl]propan-1-amine?
N-[[5-chloro-2-(2-fluoro-5-methylphenyl)phenyl]methyl]propan-1-amine has a molecular weight of 291.80 g/mol, XLogP of 4.95, 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-fluoro-5-methylphenyl)phenyl]methyl]propan-1-amine is sourced from PubChem (CID 66159702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).