2-[(3-chloro-4-fluorophenyl)methyl]-N-(2-methoxyethyl)-4-methylpentan-1-amine

C16H25ClFNO — CID 103041085

IUPAC2-[(3-chloro-4-fluorophenyl)methyl]-N-(2-methoxyethyl)-4-methylpentan-1-amine
SMILESCOCCNCC(Cc1ccc(F)c(Cl)c1)CC(C)C
InChIInChI=1S/C16H25ClFNO/c1-12(2)8-14(11-19-6-7-20-3)9-13-4-5-16(18)15(17)10-13/h4-5,10,12,14,19H,6-9,11H2,1-3H3
InChIKeyAFTAIDATBKLWGE-UHFFFAOYSA-N
MW301.83 g/mol
LogP3.92
Rot. Bonds9

About 2-[(3-chloro-4-fluorophenyl)methyl]-N-(2-methoxyethyl)-4-methylpentan-1-amine

2-[(3-chloro-4-fluorophenyl)methyl]-N-(2-methoxyethyl)-4-methylpentan-1-amine (PubChem CID 103041085) has the molecular formula C16H25ClFNO and a molecular weight of 301.83 g/mol. Its IUPAC name is 2-[(3-chloro-4-fluorophenyl)methyl]-N-(2-methoxyethyl)-4-methylpentan-1-amine.

Molecular Properties

Compound Name2-[(3-chloro-4-fluorophenyl)methyl]-N-(2-methoxyethyl)-4-methylpentan-1-amine
PubChem CID103041085
Molecular FormulaC16H25ClFNO
Molecular Weight301.83 g/mol
Exact Mass301.16
IUPAC Name2-[(3-chloro-4-fluorophenyl)methyl]-N-(2-methoxyethyl)-4-methylpentan-1-amine
SMILESCOCCNCC(Cc1ccc(F)c(Cl)c1)CC(C)C
InChIInChI=1S/C16H25ClFNO/c1-12(2)8-14(11-19-6-7-20-3)9-13-4-5-16(18)15(17)10-13/h4-5,10,12,14,19H,6-9,11H2,1-3H3
InChIKeyAFTAIDATBKLWGE-UHFFFAOYSA-N
XLogP3.92
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.83
LogP ≤ 53.92
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

1-(3-chloro-2-fluorophenyl)-4-methoxy-4-methyl-N-propylpentan-2-amine
CID 103029549
1-(3-chloro-2-fluorophenyl)-N-ethyl-5-methoxy-5-methylhexan-2-amine
CID 103036014
1-(3-chloro-2-fluorophenyl)-5-methoxy-5-methyl-N-propylhexan-2-amine
CID 103036015
3-(3-chloro-4-fluorophenyl)-N-propylpropan-1-amine
CID 103040975
N-[3-(3-chloro-4-fluorophenyl)propyl]-2-methylpropan-1-amine
CID 103040976
2-benzyl-3-(3-chloro-4-fluorophenyl)-N-methylpropan-1-amine
CID 103040979
2-benzyl-3-(3-chloro-4-fluorophenyl)-N-ethylpropan-1-amine
CID 103040980
3-(3-chloro-4-fluorophenyl)-N,2-dimethylpropan-1-amine
CID 103040981
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-propan-2-ylpropan-1-amine
CID 103040984
N-[3-(3-chloro-4-fluorophenyl)-2-methylpropyl]cyclopropanamine
CID 103040985

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chloro-4-fluorophenyl)methyl]-N-(2-methoxyethyl)-4-methylpentan-1-amine?
The IUPAC name of 2-[(3-chloro-4-fluorophenyl)methyl]-N-(2-methoxyethyl)-4-methylpentan-1-amine (CID 103041085) is 2-[(3-chloro-4-fluorophenyl)methyl]-N-(2-methoxyethyl)-4-methylpentan-1-amine.
What is the SMILES notation for 2-[(3-chloro-4-fluorophenyl)methyl]-N-(2-methoxyethyl)-4-methylpentan-1-amine?
The canonical SMILES for 2-[(3-chloro-4-fluorophenyl)methyl]-N-(2-methoxyethyl)-4-methylpentan-1-amine is COCCNCC(Cc1ccc(F)c(Cl)c1)CC(C)C.
What is the InChIKey of 2-[(3-chloro-4-fluorophenyl)methyl]-N-(2-methoxyethyl)-4-methylpentan-1-amine?
The InChIKey is AFTAIDATBKLWGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25ClFNO/c1-12(2)8-14(11-19-6-7-20-3)9-13-4-5-16(18)15(17)10-13/h4-5,10,12,14,19H,6-9,11H2,1-3H3.
What are the key properties of 2-[(3-chloro-4-fluorophenyl)methyl]-N-(2-methoxyethyl)-4-methylpentan-1-amine?
2-[(3-chloro-4-fluorophenyl)methyl]-N-(2-methoxyethyl)-4-methylpentan-1-amine has a molecular weight of 301.83 g/mol, XLogP of 3.92, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chloro-4-fluorophenyl)methyl]-N-(2-methoxyethyl)-4-methylpentan-1-amine is sourced from PubChem (CID 103041085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).