N-[(2-chloro-5-fluorophenyl)methyl]-4-(2-methoxyethoxy)butan-1-amine

C14H21ClFNO2 — CID 102615947

IUPACN-[(2-chloro-5-fluorophenyl)methyl]-4-(2-methoxyethoxy)butan-1-amine
SMILESCOCCOCCCCNCc1cc(F)ccc1Cl
InChIInChI=1S/C14H21ClFNO2/c1-18-8-9-19-7-3-2-6-17-11-12-10-13(16)4-5-14(12)15/h4-5,10,17H,2-3,6-9,11H2,1H3
InChIKeyVROMGKHNOZCMLX-UHFFFAOYSA-N
MW289.78 g/mol
LogP3.01
Rot. Bonds10

About N-[(2-chloro-5-fluorophenyl)methyl]-4-(2-methoxyethoxy)butan-1-amine

N-[(2-chloro-5-fluorophenyl)methyl]-4-(2-methoxyethoxy)butan-1-amine (PubChem CID 102615947) has the molecular formula C14H21ClFNO2 and a molecular weight of 289.78 g/mol. Its IUPAC name is N-[(2-chloro-5-fluorophenyl)methyl]-4-(2-methoxyethoxy)butan-1-amine.

Molecular Properties

Compound NameN-[(2-chloro-5-fluorophenyl)methyl]-4-(2-methoxyethoxy)butan-1-amine
PubChem CID102615947
Molecular FormulaC14H21ClFNO2
Molecular Weight289.78 g/mol
Exact Mass289.12
IUPAC NameN-[(2-chloro-5-fluorophenyl)methyl]-4-(2-methoxyethoxy)butan-1-amine
SMILESCOCCOCCCCNCc1cc(F)ccc1Cl
InChIInChI=1S/C14H21ClFNO2/c1-18-8-9-19-7-3-2-6-17-11-12-10-13(16)4-5-14(12)15/h4-5,10,17H,2-3,6-9,11H2,1H3
InChIKeyVROMGKHNOZCMLX-UHFFFAOYSA-N
XLogP3.01
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.78
LogP ≤ 53.01
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

3-(2-chloroethoxy)-N-[(2-chloro-5-fluorophenyl)methyl]propan-1-amine
CID 106306235
N-[(2-chloro-5-fluorophenyl)methyl]-3-ethoxypropan-1-amine
CID 102615423
N-[(2-chloro-4-fluorophenyl)methyl]-5-methoxypentan-1-amine
CID 103792840
5-chloro-N-[(2-chloro-5-fluorophenyl)methyl]pentan-1-amine
CID 107319753
N-[(5-bromo-2-chlorophenyl)methyl]-4-methoxybutan-1-amine
CID 115732088
N-[(2-chloro-5-nitrophenyl)methyl]-3-(2-methoxyethoxy)propan-1-amine
CID 43462346
6-[(2-chloro-5-fluorophenyl)methylamino]hexan-1-ol
CID 107851583
N-[(4-fluoro-2-methylphenyl)methyl]-4-methoxybutan-1-amine
CID 62134113
4-[(2-chloro-5-fluorophenyl)methylamino]butanamide
CID 102615506
N-[(2-chloro-5-fluorophenyl)methyl]-3-methoxy-2-methylpropan-1-amine
CID 102615629
N-[(2-chloro-5-fluorophenyl)methyl]-3-methylsulfonylpropan-1-amine
CID 102615537
N-[(2,3-dichlorophenyl)methyl]-3-(2-methoxyethoxy)propan-1-amine
CID 28721775

Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-5-fluorophenyl)methyl]-4-(2-methoxyethoxy)butan-1-amine?
The IUPAC name of N-[(2-chloro-5-fluorophenyl)methyl]-4-(2-methoxyethoxy)butan-1-amine (CID 102615947) is N-[(2-chloro-5-fluorophenyl)methyl]-4-(2-methoxyethoxy)butan-1-amine.
What is the SMILES notation for N-[(2-chloro-5-fluorophenyl)methyl]-4-(2-methoxyethoxy)butan-1-amine?
The canonical SMILES for N-[(2-chloro-5-fluorophenyl)methyl]-4-(2-methoxyethoxy)butan-1-amine is COCCOCCCCNCc1cc(F)ccc1Cl.
What is the InChIKey of N-[(2-chloro-5-fluorophenyl)methyl]-4-(2-methoxyethoxy)butan-1-amine?
The InChIKey is VROMGKHNOZCMLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21ClFNO2/c1-18-8-9-19-7-3-2-6-17-11-12-10-13(16)4-5-14(12)15/h4-5,10,17H,2-3,6-9,11H2,1H3.
What are the key properties of N-[(2-chloro-5-fluorophenyl)methyl]-4-(2-methoxyethoxy)butan-1-amine?
N-[(2-chloro-5-fluorophenyl)methyl]-4-(2-methoxyethoxy)butan-1-amine has a molecular weight of 289.78 g/mol, XLogP of 3.01, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chloro-5-fluorophenyl)methyl]-4-(2-methoxyethoxy)butan-1-amine is sourced from PubChem (CID 102615947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).