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

C16H23ClFNO — CID 103041056

IUPACN-[[1-[(3-chloro-4-fluorophenyl)methyl]cyclopentyl]methyl]-2-methoxyethanamine
SMILESCOCCNCC1(Cc2ccc(F)c(Cl)c2)CCCC1
InChIInChI=1S/C16H23ClFNO/c1-20-9-8-19-12-16(6-2-3-7-16)11-13-4-5-15(18)14(17)10-13/h4-5,10,19H,2-3,6-9,11-12H2,1H3
InChIKeyUSCMKGVJYYXBFU-UHFFFAOYSA-N
MW299.82 g/mol
LogP3.82
Rot. Bonds7

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

N-[[1-[(3-chloro-4-fluorophenyl)methyl]cyclopentyl]methyl]-2-methoxyethanamine (PubChem CID 103041056) has the molecular formula C16H23ClFNO and a molecular weight of 299.82 g/mol. Its IUPAC name is N-[[1-[(3-chloro-4-fluorophenyl)methyl]cyclopentyl]methyl]-2-methoxyethanamine.

Molecular Properties

Compound NameN-[[1-[(3-chloro-4-fluorophenyl)methyl]cyclopentyl]methyl]-2-methoxyethanamine
PubChem CID103041056
Molecular FormulaC16H23ClFNO
Molecular Weight299.82 g/mol
Exact Mass299.15
IUPAC NameN-[[1-[(3-chloro-4-fluorophenyl)methyl]cyclopentyl]methyl]-2-methoxyethanamine
SMILESCOCCNCC1(Cc2ccc(F)c(Cl)c2)CCCC1
InChIInChI=1S/C16H23ClFNO/c1-20-9-8-19-12-16(6-2-3-7-16)11-13-4-5-15(18)14(17)10-13/h4-5,10,19H,2-3,6-9,11-12H2,1H3
InChIKeyUSCMKGVJYYXBFU-UHFFFAOYSA-N
XLogP3.82
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.82
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(3-chloro-4-fluorophenyl)-N-propylpropan-1-amine
CID 103040975
3-(3-chloro-4-fluorophenyl)-N-ethyl-2-methylpropan-1-amine
CID 103040982
3-(3-chloro-4-fluorophenyl)-2-methyl-N-propylpropan-1-amine
CID 103040983
3-(3-chloro-4-fluorophenyl)-2-methyl-N-(2-methylpropyl)propan-1-amine
CID 103040987
2-[(3-chloro-4-fluorophenyl)methyl]-N-ethyl-4-methylpentan-1-amine
CID 103040988
2-[(3-chloro-4-fluorophenyl)methyl]-4-methyl-N-propylpentan-1-amine
CID 103040989
2-[(3-chloro-4-fluorophenyl)methyl]-4-methyl-N-(2-methylpropyl)pentan-1-amine
CID 103040993
2-[(3-chloro-4-fluorophenyl)methyl]-N-ethylpentan-1-amine
CID 103040995
2-[(3-chloro-4-fluorophenyl)methyl]-N-propylpentan-1-amine
CID 103040996
2-[(3-chloro-4-fluorophenyl)methyl]-N-(2-methylpropyl)pentan-1-amine
CID 103040999
2-[(3-chloro-4-fluorophenyl)methyl]-3-methyl-N-(2-methylpropyl)butan-1-amine
CID 103041005
2-[(3-chloro-4-fluorophenyl)methyl]-N-ethylbutan-1-amine
CID 103041007

Frequently Asked Questions

What is the IUPAC name of N-[[1-[(3-chloro-4-fluorophenyl)methyl]cyclopentyl]methyl]-2-methoxyethanamine?
The IUPAC name of N-[[1-[(3-chloro-4-fluorophenyl)methyl]cyclopentyl]methyl]-2-methoxyethanamine (CID 103041056) is N-[[1-[(3-chloro-4-fluorophenyl)methyl]cyclopentyl]methyl]-2-methoxyethanamine.
What is the SMILES notation for N-[[1-[(3-chloro-4-fluorophenyl)methyl]cyclopentyl]methyl]-2-methoxyethanamine?
The canonical SMILES for N-[[1-[(3-chloro-4-fluorophenyl)methyl]cyclopentyl]methyl]-2-methoxyethanamine is COCCNCC1(Cc2ccc(F)c(Cl)c2)CCCC1.
What is the InChIKey of N-[[1-[(3-chloro-4-fluorophenyl)methyl]cyclopentyl]methyl]-2-methoxyethanamine?
The InChIKey is USCMKGVJYYXBFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23ClFNO/c1-20-9-8-19-12-16(6-2-3-7-16)11-13-4-5-15(18)14(17)10-13/h4-5,10,19H,2-3,6-9,11-12H2,1H3.
What are the key properties of N-[[1-[(3-chloro-4-fluorophenyl)methyl]cyclopentyl]methyl]-2-methoxyethanamine?
N-[[1-[(3-chloro-4-fluorophenyl)methyl]cyclopentyl]methyl]-2-methoxyethanamine has a molecular weight of 299.82 g/mol, XLogP of 3.82, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[(3-chloro-4-fluorophenyl)methyl]cyclopentyl]methyl]-2-methoxyethanamine is sourced from PubChem (CID 103041056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).