3-chloro-N-[(2-fluoro-4-methoxyphenyl)methyl]-4-methoxybutan-1-amine

C13H19ClFNO2 — CID 114163014

IUPAC3-chloro-N-[(2-fluoro-4-methoxyphenyl)methyl]-4-methoxybutan-1-amine
SMILESCOCC(Cl)CCNCc1ccc(OC)cc1F
InChIInChI=1S/C13H19ClFNO2/c1-17-9-11(14)5-6-16-8-10-3-4-12(18-2)7-13(10)15/h3-4,7,11,16H,5-6,8-9H2,1-2H3
InChIKeyCYUJFQCTVPIUNS-UHFFFAOYSA-N
MW275.75 g/mol
LogP2.57
Rot. Bonds8

About 3-chloro-N-[(2-fluoro-4-methoxyphenyl)methyl]-4-methoxybutan-1-amine

3-chloro-N-[(2-fluoro-4-methoxyphenyl)methyl]-4-methoxybutan-1-amine (PubChem CID 114163014) has the molecular formula C13H19ClFNO2 and a molecular weight of 275.75 g/mol. Its IUPAC name is 3-chloro-N-[(2-fluoro-4-methoxyphenyl)methyl]-4-methoxybutan-1-amine.

Molecular Properties

Compound Name3-chloro-N-[(2-fluoro-4-methoxyphenyl)methyl]-4-methoxybutan-1-amine
PubChem CID114163014
Molecular FormulaC13H19ClFNO2
Molecular Weight275.75 g/mol
Exact Mass275.11
IUPAC Name3-chloro-N-[(2-fluoro-4-methoxyphenyl)methyl]-4-methoxybutan-1-amine
SMILESCOCC(Cl)CCNCc1ccc(OC)cc1F
InChIInChI=1S/C13H19ClFNO2/c1-17-9-11(14)5-6-16-8-10-3-4-12(18-2)7-13(10)15/h3-4,7,11,16H,5-6,8-9H2,1-2H3
InChIKeyCYUJFQCTVPIUNS-UHFFFAOYSA-N
XLogP2.57
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.75
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(2-fluoro-4-methoxyphenyl)methyl]-7-methyloctan-1-amine
CID 107814945
3-chloro-N-[(5-chloro-2-methoxyphenyl)methyl]-4-methoxybutan-1-amine
CID 114162976
N-[(2-fluoro-4-methoxyphenyl)methyl]butan-1-amine
CID 68574125
3-chloro-N-[(2,6-difluorophenyl)methyl]-4-methoxybutan-1-amine
CID 106242412
2-butoxy-N-[(2-fluoro-4-methoxyphenyl)methyl]ethanamine
CID 102876306
3-chloro-4-methoxy-N-[(2-methoxyphenyl)methyl]butan-1-amine
CID 106242618
N-[(2-fluoro-4-methoxyphenyl)methyl]-2-(2-methylprop-2-enoxy)ethanamine
CID 102876689
3-chloro-4-methoxy-N-[(2-methylphenyl)methyl]butan-1-amine
CID 106242611
2-cyclopentyloxy-N-[(2-fluoro-4-methoxyphenyl)methyl]ethanamine
CID 102876414
2-(2-fluoro-4-methoxyphenyl)-N-(2-methoxyethyl)ethanamine
CID 102878757
2-[(2-fluoro-4-methoxyphenyl)methylamino]ethylurea
CID 102876604
N-[(2-fluoro-4-methoxyphenyl)methyl]-4-methylcyclohexan-1-amine
CID 83310423

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[(2-fluoro-4-methoxyphenyl)methyl]-4-methoxybutan-1-amine?
The IUPAC name of 3-chloro-N-[(2-fluoro-4-methoxyphenyl)methyl]-4-methoxybutan-1-amine (CID 114163014) is 3-chloro-N-[(2-fluoro-4-methoxyphenyl)methyl]-4-methoxybutan-1-amine.
What is the SMILES notation for 3-chloro-N-[(2-fluoro-4-methoxyphenyl)methyl]-4-methoxybutan-1-amine?
The canonical SMILES for 3-chloro-N-[(2-fluoro-4-methoxyphenyl)methyl]-4-methoxybutan-1-amine is COCC(Cl)CCNCc1ccc(OC)cc1F.
What is the InChIKey of 3-chloro-N-[(2-fluoro-4-methoxyphenyl)methyl]-4-methoxybutan-1-amine?
The InChIKey is CYUJFQCTVPIUNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClFNO2/c1-17-9-11(14)5-6-16-8-10-3-4-12(18-2)7-13(10)15/h3-4,7,11,16H,5-6,8-9H2,1-2H3.
What are the key properties of 3-chloro-N-[(2-fluoro-4-methoxyphenyl)methyl]-4-methoxybutan-1-amine?
3-chloro-N-[(2-fluoro-4-methoxyphenyl)methyl]-4-methoxybutan-1-amine has a molecular weight of 275.75 g/mol, XLogP of 2.57, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[(2-fluoro-4-methoxyphenyl)methyl]-4-methoxybutan-1-amine is sourced from PubChem (CID 114163014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).