4-(6-fluoro-2,3-dimethoxyphenyl)butan-1-amine

C12H18FNO2 — CID 117327075

IUPAC4-(6-fluoro-2,3-dimethoxyphenyl)butan-1-amine
SMILESCOc1ccc(F)c(CCCCN)c1OC
InChIInChI=1S/C12H18FNO2/c1-15-11-7-6-10(13)9(12(11)16-2)5-3-4-8-14/h6-7H,3-5,8,14H2,1-2H3
InChIKeySPWYUZPVKKSKCP-UHFFFAOYSA-N
MW227.28 g/mol
LogP2.12
Rot. Bonds6

About 4-(6-fluoro-2,3-dimethoxyphenyl)butan-1-amine

4-(6-fluoro-2,3-dimethoxyphenyl)butan-1-amine (PubChem CID 117327075) has the molecular formula C12H18FNO2 and a molecular weight of 227.28 g/mol. Its IUPAC name is 4-(6-fluoro-2,3-dimethoxyphenyl)butan-1-amine.

Molecular Properties

Compound Name4-(6-fluoro-2,3-dimethoxyphenyl)butan-1-amine
PubChem CID117327075
Molecular FormulaC12H18FNO2
Molecular Weight227.28 g/mol
Exact Mass227.13
IUPAC Name4-(6-fluoro-2,3-dimethoxyphenyl)butan-1-amine
SMILESCOc1ccc(F)c(CCCCN)c1OC
InChIInChI=1S/C12H18FNO2/c1-15-11-7-6-10(13)9(12(11)16-2)5-3-4-8-14/h6-7H,3-5,8,14H2,1-2H3
InChIKeySPWYUZPVKKSKCP-UHFFFAOYSA-N
XLogP2.12
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.28
LogP ≤ 52.12
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-(6-fluoro-2,3-dimethoxyphenyl)propan-1-amine
CID 117304223
4-(6-fluoro-2-methoxy-3-methylphenyl)butan-1-amine
CID 117301936
3-(3,6-difluoro-2-methoxyphenyl)propan-1-amine
CID 117290010
1-fluoro-2-(fluoromethyl)-3,4-dimethoxybenzene
CID 118830405
4-(2-ethyl-3,4-dimethoxyphenyl)butan-1-amine
CID 117347670
3-(6-chloro-2,3-dimethoxyphenyl)propan-1-amine
CID 117331594
4-(2-bromo-3-fluoro-5,6-dimethoxyphenyl)butan-1-amine
CID 117491322
3-(2-fluoro-3,5,6-trimethoxyphenyl)propan-1-amine
CID 117359859
4-[2-fluoro-6-methoxy-3-(methoxymethyl)phenyl]butan-1-amine
CID 117355397
2-(2,6-difluoro-3-methoxyphenyl)ethanamine
CID 10797664
3-(6-bromo-3-fluoro-2-methoxyphenyl)propan-1-amine
CID 83902095
4-(2,7-dimethoxynaphthalen-1-yl)butan-1-amine
CID 117402236

Frequently Asked Questions

What is the IUPAC name of 4-(6-fluoro-2,3-dimethoxyphenyl)butan-1-amine?
The IUPAC name of 4-(6-fluoro-2,3-dimethoxyphenyl)butan-1-amine (CID 117327075) is 4-(6-fluoro-2,3-dimethoxyphenyl)butan-1-amine.
What is the SMILES notation for 4-(6-fluoro-2,3-dimethoxyphenyl)butan-1-amine?
The canonical SMILES for 4-(6-fluoro-2,3-dimethoxyphenyl)butan-1-amine is COc1ccc(F)c(CCCCN)c1OC.
What is the InChIKey of 4-(6-fluoro-2,3-dimethoxyphenyl)butan-1-amine?
The InChIKey is SPWYUZPVKKSKCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18FNO2/c1-15-11-7-6-10(13)9(12(11)16-2)5-3-4-8-14/h6-7H,3-5,8,14H2,1-2H3.
What are the key properties of 4-(6-fluoro-2,3-dimethoxyphenyl)butan-1-amine?
4-(6-fluoro-2,3-dimethoxyphenyl)butan-1-amine has a molecular weight of 227.28 g/mol, XLogP of 2.12, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-fluoro-2,3-dimethoxyphenyl)butan-1-amine is sourced from PubChem (CID 117327075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).