4-(3-fluoro-2-methoxy-5-methylphenyl)butan-1-amine

C12H18FNO — CID 117301941

IUPAC4-(3-fluoro-2-methoxy-5-methylphenyl)butan-1-amine
SMILESCOc1c(F)cc(C)cc1CCCCN
InChIInChI=1S/C12H18FNO/c1-9-7-10(5-3-4-6-14)12(15-2)11(13)8-9/h7-8H,3-6,14H2,1-2H3
InChIKeyIEDMFEWNEWWDAC-UHFFFAOYSA-N
MW211.28 g/mol
LogP2.42
Rot. Bonds5

About 4-(3-fluoro-2-methoxy-5-methylphenyl)butan-1-amine

4-(3-fluoro-2-methoxy-5-methylphenyl)butan-1-amine (PubChem CID 117301941) has the molecular formula C12H18FNO and a molecular weight of 211.28 g/mol. Its IUPAC name is 4-(3-fluoro-2-methoxy-5-methylphenyl)butan-1-amine.

Molecular Properties

Compound Name4-(3-fluoro-2-methoxy-5-methylphenyl)butan-1-amine
PubChem CID117301941
Molecular FormulaC12H18FNO
Molecular Weight211.28 g/mol
Exact Mass211.14
IUPAC Name4-(3-fluoro-2-methoxy-5-methylphenyl)butan-1-amine
SMILESCOc1c(F)cc(C)cc1CCCCN
InChIInChI=1S/C12H18FNO/c1-9-7-10(5-3-4-6-14)12(15-2)11(13)8-9/h7-8H,3-6,14H2,1-2H3
InChIKeyIEDMFEWNEWWDAC-UHFFFAOYSA-N
XLogP2.42
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.28
LogP ≤ 52.42
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

4-(2-methoxy-3,5-dimethylphenyl)butan-1-amine
CID 82255348
4-[3-(1,1-difluoroethyl)-2-methoxy-5-methylphenyl]butan-1-amine
CID 117396648
4-(3-tert-butyl-2-methoxy-5-methylphenyl)butan-1-amine
CID 95460977
4-(2,3-difluoro-5-methylphenyl)butan-1-amine
CID 117288646
4-[5-(1,1-difluoroethyl)-3-fluoro-2-methoxyphenyl]butan-1-amine
CID 117407119
4-(3-fluoro-2-methoxy-5-methylphenyl)butanoic acid
CID 83892522
4-[3-fluoro-5-(1-fluoroethyl)-2-methoxyphenyl]butan-1-amine
CID 117359967
4-(3-chloro-2,4-dimethoxy-5-methylphenyl)butan-1-amine
CID 117398141
4-(3-chloro-2,5-difluoro-6-methoxyphenyl)butan-1-amine
CID 117377898
3-(5-chloro-4-fluoro-2-methoxy-3-methylphenyl)propan-1-amine
CID 117335626
3-(3-chloro-5-fluoro-2-methoxyphenyl)propan-1-amine
CID 83887887
4-[5-chloro-2-methoxy-3-(trifluoromethyl)phenyl]butan-1-amine
CID 117452182

Frequently Asked Questions

What is the IUPAC name of 4-(3-fluoro-2-methoxy-5-methylphenyl)butan-1-amine?
The IUPAC name of 4-(3-fluoro-2-methoxy-5-methylphenyl)butan-1-amine (CID 117301941) is 4-(3-fluoro-2-methoxy-5-methylphenyl)butan-1-amine.
What is the SMILES notation for 4-(3-fluoro-2-methoxy-5-methylphenyl)butan-1-amine?
The canonical SMILES for 4-(3-fluoro-2-methoxy-5-methylphenyl)butan-1-amine is COc1c(F)cc(C)cc1CCCCN.
What is the InChIKey of 4-(3-fluoro-2-methoxy-5-methylphenyl)butan-1-amine?
The InChIKey is IEDMFEWNEWWDAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18FNO/c1-9-7-10(5-3-4-6-14)12(15-2)11(13)8-9/h7-8H,3-6,14H2,1-2H3.
What are the key properties of 4-(3-fluoro-2-methoxy-5-methylphenyl)butan-1-amine?
4-(3-fluoro-2-methoxy-5-methylphenyl)butan-1-amine has a molecular weight of 211.28 g/mol, XLogP of 2.42, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-fluoro-2-methoxy-5-methylphenyl)butan-1-amine is sourced from PubChem (CID 117301941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).