3-fluoro-1-methoxy-1-(3-methyl-5-pyrrolidin-1-ylcyclohepta-1,6-dien-1-yl)propan-2-amine

C16H27FN2O — CID 129313870

IUPAC3-fluoro-1-methoxy-1-(3-methyl-5-pyrrolidin-1-ylcyclohepta-1,6-dien-1-yl)propan-2-amine
SMILESCOC(C1=CC(C)CC(N2CCCC2)C=C1)C(N)CF
InChIInChI=1S/C16H27FN2O/c1-12-9-13(16(20-2)15(18)11-17)5-6-14(10-12)19-7-3-4-8-19/h5-6,9,12,14-16H,3-4,7-8,10-11,18H2,1-2H3
InChIKeySYXUFAQSNPJHMX-UHFFFAOYSA-N
MW282.40 g/mol
LogP2.29
Rot. Bonds5

About 3-fluoro-1-methoxy-1-(3-methyl-5-pyrrolidin-1-ylcyclohepta-1,6-dien-1-yl)propan-2-amine

3-fluoro-1-methoxy-1-(3-methyl-5-pyrrolidin-1-ylcyclohepta-1,6-dien-1-yl)propan-2-amine (PubChem CID 129313870) has the molecular formula C16H27FN2O and a molecular weight of 282.40 g/mol. Its IUPAC name is 3-fluoro-1-methoxy-1-(3-methyl-5-pyrrolidin-1-ylcyclohepta-1,6-dien-1-yl)propan-2-amine.

Molecular Properties

Compound Name3-fluoro-1-methoxy-1-(3-methyl-5-pyrrolidin-1-ylcyclohepta-1,6-dien-1-yl)propan-2-amine
PubChem CID129313870
Molecular FormulaC16H27FN2O
Molecular Weight282.40 g/mol
Exact Mass282.21
IUPAC Name3-fluoro-1-methoxy-1-(3-methyl-5-pyrrolidin-1-ylcyclohepta-1,6-dien-1-yl)propan-2-amine
SMILESCOC(C1=CC(C)CC(N2CCCC2)C=C1)C(N)CF
InChIInChI=1S/C16H27FN2O/c1-12-9-13(16(20-2)15(18)11-17)5-6-14(10-12)19-7-3-4-8-19/h5-6,9,12,14-16H,3-4,7-8,10-11,18H2,1-2H3
InChIKeySYXUFAQSNPJHMX-UHFFFAOYSA-N
XLogP2.29
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.40
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-1-methoxy-1-(3-methyl-5-pyrrolidin-1-ylcyclohepta-1,6-dien-1-yl)propan-2-amine?
The IUPAC name of 3-fluoro-1-methoxy-1-(3-methyl-5-pyrrolidin-1-ylcyclohepta-1,6-dien-1-yl)propan-2-amine (CID 129313870) is 3-fluoro-1-methoxy-1-(3-methyl-5-pyrrolidin-1-ylcyclohepta-1,6-dien-1-yl)propan-2-amine.
What is the SMILES notation for 3-fluoro-1-methoxy-1-(3-methyl-5-pyrrolidin-1-ylcyclohepta-1,6-dien-1-yl)propan-2-amine?
The canonical SMILES for 3-fluoro-1-methoxy-1-(3-methyl-5-pyrrolidin-1-ylcyclohepta-1,6-dien-1-yl)propan-2-amine is COC(C1=CC(C)CC(N2CCCC2)C=C1)C(N)CF.
What is the InChIKey of 3-fluoro-1-methoxy-1-(3-methyl-5-pyrrolidin-1-ylcyclohepta-1,6-dien-1-yl)propan-2-amine?
The InChIKey is SYXUFAQSNPJHMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27FN2O/c1-12-9-13(16(20-2)15(18)11-17)5-6-14(10-12)19-7-3-4-8-19/h5-6,9,12,14-16H,3-4,7-8,10-11,18H2,1-2H3.
What are the key properties of 3-fluoro-1-methoxy-1-(3-methyl-5-pyrrolidin-1-ylcyclohepta-1,6-dien-1-yl)propan-2-amine?
3-fluoro-1-methoxy-1-(3-methyl-5-pyrrolidin-1-ylcyclohepta-1,6-dien-1-yl)propan-2-amine has a molecular weight of 282.40 g/mol, XLogP of 2.29, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-1-methoxy-1-(3-methyl-5-pyrrolidin-1-ylcyclohepta-1,6-dien-1-yl)propan-2-amine is sourced from PubChem (CID 129313870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).