N-[[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-3-yl]methyl]-2-methoxyethanamine

C16H24ClFN2O — CID 114849870

IUPACN-[[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-3-yl]methyl]-2-methoxyethanamine
SMILESCOCCNCC1CCCN(Cc2ccc(Cl)cc2F)C1
InChIInChI=1S/C16H24ClFN2O/c1-21-8-6-19-10-13-3-2-7-20(11-13)12-14-4-5-15(17)9-16(14)18/h4-5,9,13,19H,2-3,6-8,10-12H2,1H3
InChIKeyAJFVLTWZLXVDDK-UHFFFAOYSA-N
MW314.83 g/mol
LogP2.93
Rot. Bonds7

About N-[[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-3-yl]methyl]-2-methoxyethanamine

N-[[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-3-yl]methyl]-2-methoxyethanamine (PubChem CID 114849870) has the molecular formula C16H24ClFN2O and a molecular weight of 314.83 g/mol. Its IUPAC name is N-[[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-3-yl]methyl]-2-methoxyethanamine.

Molecular Properties

Compound NameN-[[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-3-yl]methyl]-2-methoxyethanamine
PubChem CID114849870
Molecular FormulaC16H24ClFN2O
Molecular Weight314.83 g/mol
Exact Mass314.16
IUPAC NameN-[[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-3-yl]methyl]-2-methoxyethanamine
SMILESCOCCNCC1CCCN(Cc2ccc(Cl)cc2F)C1
InChIInChI=1S/C16H24ClFN2O/c1-21-8-6-19-10-13-3-2-7-20(11-13)12-14-4-5-15(17)9-16(14)18/h4-5,9,13,19H,2-3,6-8,10-12H2,1H3
InChIKeyAJFVLTWZLXVDDK-UHFFFAOYSA-N
XLogP2.93
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.83
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[[1-[(2-chloro-4-methylphenyl)methyl]piperidin-3-yl]methyl]-2-methoxyethanamine
CID 106864159
N-[[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-3-yl]methyl]-2-methylpropan-1-amine
CID 114849868
N-[[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-3-yl]methyl]propan-2-amine
CID 114849863
N-[[1-[(3-bromo-4-fluorophenyl)methyl]piperidin-3-yl]methyl]-2-methoxyethanamine
CID 62593610
N-[[1-[(2,4-difluorophenyl)methyl]piperidin-3-yl]methyl]propan-1-amine
CID 62581870
N-[[1-[(4-iodophenyl)methyl]piperidin-3-yl]methyl]-2-methoxyethanamine
CID 65479448
N-[[1-[(4-bromophenyl)methyl]piperidin-3-yl]methyl]-2-methoxyethanamine
CID 62591485
1-(4-chloro-2-fluorophenyl)-N-[[1-(2-methoxyethyl)piperidin-3-yl]methyl]methanesulfonamide
CID 131915097
N-[[1-[(3,5-dimethylphenyl)methyl]piperidin-3-yl]methyl]-2-methoxyethanamine
CID 62592731
N-[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]methyl]-2-methoxyethanamine;hydrochloride
CID 156595577
N-[[1-(cyclopropylmethyl)piperidin-3-yl]methyl]-2-methoxyethanamine
CID 62591849
N-[[1-[(2-fluoro-4-methoxyphenyl)methyl]pyrrolidin-2-yl]methyl]-2-methoxyethanamine
CID 102877018

Frequently Asked Questions

What is the IUPAC name of N-[[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-3-yl]methyl]-2-methoxyethanamine?
The IUPAC name of N-[[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-3-yl]methyl]-2-methoxyethanamine (CID 114849870) is N-[[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-3-yl]methyl]-2-methoxyethanamine.
What is the SMILES notation for N-[[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-3-yl]methyl]-2-methoxyethanamine?
The canonical SMILES for N-[[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-3-yl]methyl]-2-methoxyethanamine is COCCNCC1CCCN(Cc2ccc(Cl)cc2F)C1.
What is the InChIKey of N-[[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-3-yl]methyl]-2-methoxyethanamine?
The InChIKey is AJFVLTWZLXVDDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24ClFN2O/c1-21-8-6-19-10-13-3-2-7-20(11-13)12-14-4-5-15(17)9-16(14)18/h4-5,9,13,19H,2-3,6-8,10-12H2,1H3.
What are the key properties of N-[[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-3-yl]methyl]-2-methoxyethanamine?
N-[[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-3-yl]methyl]-2-methoxyethanamine has a molecular weight of 314.83 g/mol, XLogP of 2.93, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-3-yl]methyl]-2-methoxyethanamine is sourced from PubChem (CID 114849870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).