(4R)-1-[(2,3-difluoro-6-methoxyphenyl)methyl]-N,N-dimethylazepan-4-amine

C16H24F2N2O — CID 99952673

IUPAC(4R)-1-[(2,3-difluoro-6-methoxyphenyl)methyl]-N,N-dimethylazepan-4-amine
SMILESCOc1ccc(F)c(F)c1CN1CCC[C@@H](N(C)C)CC1
InChIInChI=1S/C16H24F2N2O/c1-19(2)12-5-4-9-20(10-8-12)11-13-15(21-3)7-6-14(17)16(13)18/h6-7,12H,4-5,8-11H2,1-3H3/t12-/m1/s1
InChIKeyPYAUGIINKAYUJJ-GFCCVEGCSA-N
MW298.38 g/mol
LogP2.89
Rot. Bonds4

About (4R)-1-[(2,3-difluoro-6-methoxyphenyl)methyl]-N,N-dimethylazepan-4-amine

(4R)-1-[(2,3-difluoro-6-methoxyphenyl)methyl]-N,N-dimethylazepan-4-amine (PubChem CID 99952673) has the molecular formula C16H24F2N2O and a molecular weight of 298.38 g/mol. Its IUPAC name is (4R)-1-[(2,3-difluoro-6-methoxyphenyl)methyl]-N,N-dimethylazepan-4-amine.

Molecular Properties

Compound Name(4R)-1-[(2,3-difluoro-6-methoxyphenyl)methyl]-N,N-dimethylazepan-4-amine
PubChem CID99952673
Molecular FormulaC16H24F2N2O
Molecular Weight298.38 g/mol
Exact Mass298.19
IUPAC Name(4R)-1-[(2,3-difluoro-6-methoxyphenyl)methyl]-N,N-dimethylazepan-4-amine
SMILESCOc1ccc(F)c(F)c1CN1CCC[C@@H](N(C)C)CC1
InChIInChI=1S/C16H24F2N2O/c1-19(2)12-5-4-9-20(10-8-12)11-13-15(21-3)7-6-14(17)16(13)18/h6-7,12H,4-5,8-11H2,1-3H3/t12-/m1/s1
InChIKeyPYAUGIINKAYUJJ-GFCCVEGCSA-N
XLogP2.89
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.38
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4R)-1-[(2,3-difluoro-6-methoxyphenyl)methyl]-N,N-dimethylazepan-4-amine?
The IUPAC name of (4R)-1-[(2,3-difluoro-6-methoxyphenyl)methyl]-N,N-dimethylazepan-4-amine (CID 99952673) is (4R)-1-[(2,3-difluoro-6-methoxyphenyl)methyl]-N,N-dimethylazepan-4-amine.
What is the SMILES notation for (4R)-1-[(2,3-difluoro-6-methoxyphenyl)methyl]-N,N-dimethylazepan-4-amine?
The canonical SMILES for (4R)-1-[(2,3-difluoro-6-methoxyphenyl)methyl]-N,N-dimethylazepan-4-amine is COc1ccc(F)c(F)c1CN1CCC[C@@H](N(C)C)CC1.
What is the InChIKey of (4R)-1-[(2,3-difluoro-6-methoxyphenyl)methyl]-N,N-dimethylazepan-4-amine?
The InChIKey is PYAUGIINKAYUJJ-GFCCVEGCSA-N. The full InChI is InChI=1S/C16H24F2N2O/c1-19(2)12-5-4-9-20(10-8-12)11-13-15(21-3)7-6-14(17)16(13)18/h6-7,12H,4-5,8-11H2,1-3H3/t12-/m1/s1.
What are the key properties of (4R)-1-[(2,3-difluoro-6-methoxyphenyl)methyl]-N,N-dimethylazepan-4-amine?
(4R)-1-[(2,3-difluoro-6-methoxyphenyl)methyl]-N,N-dimethylazepan-4-amine has a molecular weight of 298.38 g/mol, XLogP of 2.89, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-1-[(2,3-difluoro-6-methoxyphenyl)methyl]-N,N-dimethylazepan-4-amine is sourced from PubChem (CID 99952673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).