1-(3,4-dihydro-2H-1,4-benzoxazin-2-yl)-N-[[4-[(2R)-1-methylsulfonylpropan-2-yl]phenyl]methyl]methanamine;dihydrochloride

C20H28Cl2N2O3S — CID 157278994

IUPAC1-(3,4-dihydro-2H-1,4-benzoxazin-2-yl)-N-[[4-[(2R)-1-methylsulfonylpropan-2-yl]phenyl]methyl]methanamine;dihydrochloride
SMILESC[C@@H](CS(C)(=O)=O)c1ccc(CNCC2CNc3ccccc3O2)cc1.Cl.Cl
InChIInChI=1S/C20H26N2O3S.2ClH/c1-15(14-26(2,23)24)17-9-7-16(8-10-17)11-21-12-18-13-22-19-5-3-4-6-20(19)25-18;;/h3-10,15,18,21-22H,11-14H2,1-2H3;2*1H/t15-,18?;;/m0../s1
InChIKeyNDOKUDYTSHSVPZ-DOPMPYFGSA-N
MW447.43 g/mol
LogP3.64
Rot. Bonds7

About 1-(3,4-dihydro-2H-1,4-benzoxazin-2-yl)-N-[[4-[(2R)-1-methylsulfonylpropan-2-yl]phenyl]methyl]methanamine;dihydrochloride

1-(3,4-dihydro-2H-1,4-benzoxazin-2-yl)-N-[[4-[(2R)-1-methylsulfonylpropan-2-yl]phenyl]methyl]methanamine;dihydrochloride (PubChem CID 157278994) has the molecular formula C20H28Cl2N2O3S and a molecular weight of 447.43 g/mol. Its IUPAC name is 1-(3,4-dihydro-2H-1,4-benzoxazin-2-yl)-N-[[4-[(2R)-1-methylsulfonylpropan-2-yl]phenyl]methyl]methanamine;dihydrochloride.

Molecular Properties

Compound Name1-(3,4-dihydro-2H-1,4-benzoxazin-2-yl)-N-[[4-[(2R)-1-methylsulfonylpropan-2-yl]phenyl]methyl]methanamine;dihydrochloride
PubChem CID157278994
Molecular FormulaC20H28Cl2N2O3S
Molecular Weight447.43 g/mol
Exact Mass446.12
IUPAC Name1-(3,4-dihydro-2H-1,4-benzoxazin-2-yl)-N-[[4-[(2R)-1-methylsulfonylpropan-2-yl]phenyl]methyl]methanamine;dihydrochloride
SMILESC[C@@H](CS(C)(=O)=O)c1ccc(CNCC2CNc3ccccc3O2)cc1.Cl.Cl
InChIInChI=1S/C20H26N2O3S.2ClH/c1-15(14-26(2,23)24)17-9-7-16(8-10-17)11-21-12-18-13-22-19-5-3-4-6-20(19)25-18;;/h3-10,15,18,21-22H,11-14H2,1-2H3;2*1H/t15-,18?;;/m0../s1
InChIKeyNDOKUDYTSHSVPZ-DOPMPYFGSA-N
XLogP3.64
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.43
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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1-[(3S)-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-3-yl]-N-[[4-(1,1,1-trifluoro-3-methylsulfonylpropan-2-yl)phenyl]methyl]methanamine;hydrochloride
CID 159049336
N-[(1R)-1-[4-[(3,4-dihydro-2H-1,4-benzoxazin-3-ylmethylamino)methyl]phenyl]ethyl]methanesulfonamide;dihydrochloride
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N-(3,4-dihydro-2H-1,4-benzoxazin-2-ylmethyl)-3-ethylpentan-3-amine
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1,1-dicyclopropyl-N-(3,4-dihydro-2H-1,4-benzoxazin-2-ylmethyl)methanamine
CID 61480688
N-(3,4-dihydro-2H-1,4-benzoxazin-2-ylmethyl)-1-(oxan-2-yl)methanamine
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N-(3,4-dihydro-2H-1,4-benzoxazin-2-ylmethyl)-4,4,4-trifluorobutan-1-amine
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Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-2H-1,4-benzoxazin-2-yl)-N-[[4-[(2R)-1-methylsulfonylpropan-2-yl]phenyl]methyl]methanamine;dihydrochloride?
The IUPAC name of 1-(3,4-dihydro-2H-1,4-benzoxazin-2-yl)-N-[[4-[(2R)-1-methylsulfonylpropan-2-yl]phenyl]methyl]methanamine;dihydrochloride (CID 157278994) is 1-(3,4-dihydro-2H-1,4-benzoxazin-2-yl)-N-[[4-[(2R)-1-methylsulfonylpropan-2-yl]phenyl]methyl]methanamine;dihydrochloride.
What is the SMILES notation for 1-(3,4-dihydro-2H-1,4-benzoxazin-2-yl)-N-[[4-[(2R)-1-methylsulfonylpropan-2-yl]phenyl]methyl]methanamine;dihydrochloride?
The canonical SMILES for 1-(3,4-dihydro-2H-1,4-benzoxazin-2-yl)-N-[[4-[(2R)-1-methylsulfonylpropan-2-yl]phenyl]methyl]methanamine;dihydrochloride is C[C@@H](CS(C)(=O)=O)c1ccc(CNCC2CNc3ccccc3O2)cc1.Cl.Cl.
What is the InChIKey of 1-(3,4-dihydro-2H-1,4-benzoxazin-2-yl)-N-[[4-[(2R)-1-methylsulfonylpropan-2-yl]phenyl]methyl]methanamine;dihydrochloride?
The InChIKey is NDOKUDYTSHSVPZ-DOPMPYFGSA-N. The full InChI is InChI=1S/C20H26N2O3S.2ClH/c1-15(14-26(2,23)24)17-9-7-16(8-10-17)11-21-12-18-13-22-19-5-3-4-6-20(19)25-18;;/h3-10,15,18,21-22H,11-14H2,1-2H3;2*1H/t15-,18?;;/m0../s1.
What are the key properties of 1-(3,4-dihydro-2H-1,4-benzoxazin-2-yl)-N-[[4-[(2R)-1-methylsulfonylpropan-2-yl]phenyl]methyl]methanamine;dihydrochloride?
1-(3,4-dihydro-2H-1,4-benzoxazin-2-yl)-N-[[4-[(2R)-1-methylsulfonylpropan-2-yl]phenyl]methyl]methanamine;dihydrochloride has a molecular weight of 447.43 g/mol, XLogP of 3.64, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-2H-1,4-benzoxazin-2-yl)-N-[[4-[(2R)-1-methylsulfonylpropan-2-yl]phenyl]methyl]methanamine;dihydrochloride is sourced from PubChem (CID 157278994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).