(4S)-1-[(3,5-difluoro-4-methoxyphenyl)methyl]-N,N-dimethylazepan-4-amine

C16H24F2N2O — CID 99946945

IUPAC(4S)-1-[(3,5-difluoro-4-methoxyphenyl)methyl]-N,N-dimethylazepan-4-amine
SMILESCOc1c(F)cc(CN2CCC[C@H](N(C)C)CC2)cc1F
InChIInChI=1S/C16H24F2N2O/c1-19(2)13-5-4-7-20(8-6-13)11-12-9-14(17)16(21-3)15(18)10-12/h9-10,13H,4-8,11H2,1-3H3/t13-/m0/s1
InChIKeyZQYSSZHTGYUETI-ZDUSSCGKSA-N
MW298.38 g/mol
LogP2.89
Rot. Bonds4

About (4S)-1-[(3,5-difluoro-4-methoxyphenyl)methyl]-N,N-dimethylazepan-4-amine

(4S)-1-[(3,5-difluoro-4-methoxyphenyl)methyl]-N,N-dimethylazepan-4-amine (PubChem CID 99946945) has the molecular formula C16H24F2N2O and a molecular weight of 298.38 g/mol. Its IUPAC name is (4S)-1-[(3,5-difluoro-4-methoxyphenyl)methyl]-N,N-dimethylazepan-4-amine.

Molecular Properties

Compound Name(4S)-1-[(3,5-difluoro-4-methoxyphenyl)methyl]-N,N-dimethylazepan-4-amine
PubChem CID99946945
Molecular FormulaC16H24F2N2O
Molecular Weight298.38 g/mol
Exact Mass298.19
IUPAC Name(4S)-1-[(3,5-difluoro-4-methoxyphenyl)methyl]-N,N-dimethylazepan-4-amine
SMILESCOc1c(F)cc(CN2CCC[C@H](N(C)C)CC2)cc1F
InChIInChI=1S/C16H24F2N2O/c1-19(2)13-5-4-7-20(8-6-13)11-12-9-14(17)16(21-3)15(18)10-12/h9-10,13H,4-8,11H2,1-3H3/t13-/m0/s1
InChIKeyZQYSSZHTGYUETI-ZDUSSCGKSA-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 (4S)-1-[(3,5-difluoro-4-methoxyphenyl)methyl]-N,N-dimethylazepan-4-amine?
The IUPAC name of (4S)-1-[(3,5-difluoro-4-methoxyphenyl)methyl]-N,N-dimethylazepan-4-amine (CID 99946945) is (4S)-1-[(3,5-difluoro-4-methoxyphenyl)methyl]-N,N-dimethylazepan-4-amine.
What is the SMILES notation for (4S)-1-[(3,5-difluoro-4-methoxyphenyl)methyl]-N,N-dimethylazepan-4-amine?
The canonical SMILES for (4S)-1-[(3,5-difluoro-4-methoxyphenyl)methyl]-N,N-dimethylazepan-4-amine is COc1c(F)cc(CN2CCC[C@H](N(C)C)CC2)cc1F.
What is the InChIKey of (4S)-1-[(3,5-difluoro-4-methoxyphenyl)methyl]-N,N-dimethylazepan-4-amine?
The InChIKey is ZQYSSZHTGYUETI-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H24F2N2O/c1-19(2)13-5-4-7-20(8-6-13)11-12-9-14(17)16(21-3)15(18)10-12/h9-10,13H,4-8,11H2,1-3H3/t13-/m0/s1.
What are the key properties of (4S)-1-[(3,5-difluoro-4-methoxyphenyl)methyl]-N,N-dimethylazepan-4-amine?
(4S)-1-[(3,5-difluoro-4-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 (4S)-1-[(3,5-difluoro-4-methoxyphenyl)methyl]-N,N-dimethylazepan-4-amine is sourced from PubChem (CID 99946945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).