N-[(2-chloro-3-fluorophenyl)methyl]-3-phenylpropan-1-amine

C16H17ClFN — CID 112651869

IUPACN-[(2-chloro-3-fluorophenyl)methyl]-3-phenylpropan-1-amine
SMILESFc1cccc(CNCCCc2ccccc2)c1Cl
InChIInChI=1S/C16H17ClFN/c17-16-14(9-4-10-15(16)18)12-19-11-5-8-13-6-2-1-3-7-13/h1-4,6-7,9-10,19H,5,8,11-12H2
InChIKeyAGUAZYBFMSHMDS-UHFFFAOYSA-N
MW277.77 g/mol
LogP4.20
Rot. Bonds6

About N-[(2-chloro-3-fluorophenyl)methyl]-3-phenylpropan-1-amine

N-[(2-chloro-3-fluorophenyl)methyl]-3-phenylpropan-1-amine (PubChem CID 112651869) has the molecular formula C16H17ClFN and a molecular weight of 277.77 g/mol. Its IUPAC name is N-[(2-chloro-3-fluorophenyl)methyl]-3-phenylpropan-1-amine.

Molecular Properties

Compound NameN-[(2-chloro-3-fluorophenyl)methyl]-3-phenylpropan-1-amine
PubChem CID112651869
Molecular FormulaC16H17ClFN
Molecular Weight277.77 g/mol
Exact Mass277.10
IUPAC NameN-[(2-chloro-3-fluorophenyl)methyl]-3-phenylpropan-1-amine
SMILESFc1cccc(CNCCCc2ccccc2)c1Cl
InChIInChI=1S/C16H17ClFN/c17-16-14(9-4-10-15(16)18)12-19-11-5-8-13-6-2-1-3-7-13/h1-4,6-7,9-10,19H,5,8,11-12H2
InChIKeyAGUAZYBFMSHMDS-UHFFFAOYSA-N
XLogP4.20
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.77
LogP ≤ 54.20
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

6-chloro-N-[(2-chloro-3-fluorophenyl)methyl]hexan-1-amine
CID 107845726
N-[(2-chloro-3-fluorophenyl)methyl]-2-(2-methylphenyl)ethanamine
CID 112652160
N-[(2-chloro-3-fluorophenyl)methyl]-3-methylsulfanylpropan-1-amine
CID 112652069
N-[(2-chloro-3-fluorophenyl)methyl]-2-(3-methylphenyl)ethanamine
CID 112652010
N-[(2,4-dichlorophenyl)methyl]-3-phenylpropan-1-amine
CID 30053289
3-[(2-chloro-3-fluorophenyl)methylamino]propanoic acid
CID 112652700
N'-[(2-chloro-3-fluorophenyl)methyl]-N-(2-methoxyethyl)propane-1,3-diamine
CID 113410553
N-[(2-chloro-3-fluorophenyl)methyl]-3-pyrrolidin-1-ylpropan-1-amine
CID 112652039
N-[(2-chloro-3-fluorophenyl)methyl]-3-propoxypropan-1-amine
CID 112652222
2-[(2-chloro-3-fluorophenyl)methylamino]ethylurea
CID 112652234
N-[3-[(2-chloro-3-fluorophenyl)methylamino]propyl]-N-ethylmethanesulfonamide
CID 115982817
1-(2-chloro-3-fluorophenyl)-4-phenylbutan-2-amine
CID 112653635

Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-3-fluorophenyl)methyl]-3-phenylpropan-1-amine?
The IUPAC name of N-[(2-chloro-3-fluorophenyl)methyl]-3-phenylpropan-1-amine (CID 112651869) is N-[(2-chloro-3-fluorophenyl)methyl]-3-phenylpropan-1-amine.
What is the SMILES notation for N-[(2-chloro-3-fluorophenyl)methyl]-3-phenylpropan-1-amine?
The canonical SMILES for N-[(2-chloro-3-fluorophenyl)methyl]-3-phenylpropan-1-amine is Fc1cccc(CNCCCc2ccccc2)c1Cl.
What is the InChIKey of N-[(2-chloro-3-fluorophenyl)methyl]-3-phenylpropan-1-amine?
The InChIKey is AGUAZYBFMSHMDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClFN/c17-16-14(9-4-10-15(16)18)12-19-11-5-8-13-6-2-1-3-7-13/h1-4,6-7,9-10,19H,5,8,11-12H2.
What are the key properties of N-[(2-chloro-3-fluorophenyl)methyl]-3-phenylpropan-1-amine?
N-[(2-chloro-3-fluorophenyl)methyl]-3-phenylpropan-1-amine has a molecular weight of 277.77 g/mol, XLogP of 4.20, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chloro-3-fluorophenyl)methyl]-3-phenylpropan-1-amine is sourced from PubChem (CID 112651869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).