N-[[3-fluoro-4-(1,4-thiazepan-4-yl)phenyl]methyl]-2-methylpropan-2-amine

C16H25FN2S — CID 63060084

IUPACN-[[3-fluoro-4-(1,4-thiazepan-4-yl)phenyl]methyl]-2-methylpropan-2-amine
SMILESCC(C)(C)NCc1ccc(N2CCCSCC2)c(F)c1
InChIInChI=1S/C16H25FN2S/c1-16(2,3)18-12-13-5-6-15(14(17)11-13)19-7-4-9-20-10-8-19/h5-6,11,18H,4,7-10,12H2,1-3H3
InChIKeyAZDFRNJJVXOJPF-UHFFFAOYSA-N
MW296.45 g/mol
LogP3.66
Rot. Bonds3

About N-[[3-fluoro-4-(1,4-thiazepan-4-yl)phenyl]methyl]-2-methylpropan-2-amine

N-[[3-fluoro-4-(1,4-thiazepan-4-yl)phenyl]methyl]-2-methylpropan-2-amine (PubChem CID 63060084) has the molecular formula C16H25FN2S and a molecular weight of 296.45 g/mol. Its IUPAC name is N-[[3-fluoro-4-(1,4-thiazepan-4-yl)phenyl]methyl]-2-methylpropan-2-amine.

Molecular Properties

Compound NameN-[[3-fluoro-4-(1,4-thiazepan-4-yl)phenyl]methyl]-2-methylpropan-2-amine
PubChem CID63060084
Molecular FormulaC16H25FN2S
Molecular Weight296.45 g/mol
Exact Mass296.17
IUPAC NameN-[[3-fluoro-4-(1,4-thiazepan-4-yl)phenyl]methyl]-2-methylpropan-2-amine
SMILESCC(C)(C)NCc1ccc(N2CCCSCC2)c(F)c1
InChIInChI=1S/C16H25FN2S/c1-16(2,3)18-12-13-5-6-15(14(17)11-13)19-7-4-9-20-10-8-19/h5-6,11,18H,4,7-10,12H2,1-3H3
InChIKeyAZDFRNJJVXOJPF-UHFFFAOYSA-N
XLogP3.66
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.45
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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Related Compounds

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CID 120774
1,2,3,5-Tetrahydro-4,1-benzothiazepine
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CID 121402
4-(1,3-dithian-2-yl)-N-hexadecylaniline
CID 44279837
4-[bis(ethylsulfanyl)methyl]-N-hexadecylaniline
CID 44279844
8-Methyl-2,3,4,5-tetrahydro-1,5-benzothiazepine
CID 75469820
N-(2-ethylsulfanylethyl)-4-methylaniline
CID 62577739
N-[4-[[2-[(2-fluorophenyl)methylsulfanyl]ethylamino]methyl]phenyl]acetamide
CID 17451442
4-(aminomethyl)-N,N-diethyl-2-fluoroaniline
CID 28964926
4-(tert-butylsulfonylmethyl)-N-[1-(2-fluorophenyl)ethyl]aniline
CID 56788849
2-Methyl-4-(4-fluorophenyl)-2,3,4,5-tetrahydro-1,5-benzothiazepine
CID 586081
N,N-diethyl-4-[(4-fluoroanilino)methyl]aniline
CID 834538

Frequently Asked Questions

What is the IUPAC name of N-[[3-fluoro-4-(1,4-thiazepan-4-yl)phenyl]methyl]-2-methylpropan-2-amine?
The IUPAC name of N-[[3-fluoro-4-(1,4-thiazepan-4-yl)phenyl]methyl]-2-methylpropan-2-amine (CID 63060084) is N-[[3-fluoro-4-(1,4-thiazepan-4-yl)phenyl]methyl]-2-methylpropan-2-amine.
What is the SMILES notation for N-[[3-fluoro-4-(1,4-thiazepan-4-yl)phenyl]methyl]-2-methylpropan-2-amine?
The canonical SMILES for N-[[3-fluoro-4-(1,4-thiazepan-4-yl)phenyl]methyl]-2-methylpropan-2-amine is CC(C)(C)NCc1ccc(N2CCCSCC2)c(F)c1.
What is the InChIKey of N-[[3-fluoro-4-(1,4-thiazepan-4-yl)phenyl]methyl]-2-methylpropan-2-amine?
The InChIKey is AZDFRNJJVXOJPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25FN2S/c1-16(2,3)18-12-13-5-6-15(14(17)11-13)19-7-4-9-20-10-8-19/h5-6,11,18H,4,7-10,12H2,1-3H3.
What are the key properties of N-[[3-fluoro-4-(1,4-thiazepan-4-yl)phenyl]methyl]-2-methylpropan-2-amine?
N-[[3-fluoro-4-(1,4-thiazepan-4-yl)phenyl]methyl]-2-methylpropan-2-amine has a molecular weight of 296.45 g/mol, XLogP of 3.66, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-fluoro-4-(1,4-thiazepan-4-yl)phenyl]methyl]-2-methylpropan-2-amine is sourced from PubChem (CID 63060084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).