2-[(3-chloro-4-fluorophenyl)methyl]-4-methyl-N-(2-methylpropyl)pentan-1-amine

C17H27ClFN — CID 103040993

IUPAC2-[(3-chloro-4-fluorophenyl)methyl]-4-methyl-N-(2-methylpropyl)pentan-1-amine
SMILESCC(C)CNCC(Cc1ccc(F)c(Cl)c1)CC(C)C
InChIInChI=1S/C17H27ClFN/c1-12(2)7-15(11-20-10-13(3)4)8-14-5-6-17(19)16(18)9-14/h5-6,9,12-13,15,20H,7-8,10-11H2,1-4H3
InChIKeyINYXVWZRFKPKRQ-UHFFFAOYSA-N
MW299.86 g/mol
LogP4.93
Rot. Bonds8

About 2-[(3-chloro-4-fluorophenyl)methyl]-4-methyl-N-(2-methylpropyl)pentan-1-amine

2-[(3-chloro-4-fluorophenyl)methyl]-4-methyl-N-(2-methylpropyl)pentan-1-amine (PubChem CID 103040993) has the molecular formula C17H27ClFN and a molecular weight of 299.86 g/mol. Its IUPAC name is 2-[(3-chloro-4-fluorophenyl)methyl]-4-methyl-N-(2-methylpropyl)pentan-1-amine.

Molecular Properties

Compound Name2-[(3-chloro-4-fluorophenyl)methyl]-4-methyl-N-(2-methylpropyl)pentan-1-amine
PubChem CID103040993
Molecular FormulaC17H27ClFN
Molecular Weight299.86 g/mol
Exact Mass299.18
IUPAC Name2-[(3-chloro-4-fluorophenyl)methyl]-4-methyl-N-(2-methylpropyl)pentan-1-amine
SMILESCC(C)CNCC(Cc1ccc(F)c(Cl)c1)CC(C)C
InChIInChI=1S/C17H27ClFN/c1-12(2)7-15(11-20-10-13(3)4)8-14-5-6-17(19)16(18)9-14/h5-6,9,12-13,15,20H,7-8,10-11H2,1-4H3
InChIKeyINYXVWZRFKPKRQ-UHFFFAOYSA-N
XLogP4.93
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.86
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-chloro-4-fluorophenyl)methyl]-4-methyl-N-(2-methylpropyl)pentan-1-amine?
The IUPAC name of 2-[(3-chloro-4-fluorophenyl)methyl]-4-methyl-N-(2-methylpropyl)pentan-1-amine (CID 103040993) is 2-[(3-chloro-4-fluorophenyl)methyl]-4-methyl-N-(2-methylpropyl)pentan-1-amine.
What is the SMILES notation for 2-[(3-chloro-4-fluorophenyl)methyl]-4-methyl-N-(2-methylpropyl)pentan-1-amine?
The canonical SMILES for 2-[(3-chloro-4-fluorophenyl)methyl]-4-methyl-N-(2-methylpropyl)pentan-1-amine is CC(C)CNCC(Cc1ccc(F)c(Cl)c1)CC(C)C.
What is the InChIKey of 2-[(3-chloro-4-fluorophenyl)methyl]-4-methyl-N-(2-methylpropyl)pentan-1-amine?
The InChIKey is INYXVWZRFKPKRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27ClFN/c1-12(2)7-15(11-20-10-13(3)4)8-14-5-6-17(19)16(18)9-14/h5-6,9,12-13,15,20H,7-8,10-11H2,1-4H3.
What are the key properties of 2-[(3-chloro-4-fluorophenyl)methyl]-4-methyl-N-(2-methylpropyl)pentan-1-amine?
2-[(3-chloro-4-fluorophenyl)methyl]-4-methyl-N-(2-methylpropyl)pentan-1-amine has a molecular weight of 299.86 g/mol, XLogP of 4.93, 8 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chloro-4-fluorophenyl)methyl]-4-methyl-N-(2-methylpropyl)pentan-1-amine is sourced from PubChem (CID 103040993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).