3-amino-N-[3-fluoro-4-(oxolan-2-ylmethylamino)phenyl]-2-methylbutanamide;dihydrochloride

C16H26Cl2FN3O2 — CID 120504135

IUPAC3-amino-N-[3-fluoro-4-(oxolan-2-ylmethylamino)phenyl]-2-methylbutanamide;dihydrochloride
SMILESCC(N)C(C)C(=O)Nc1ccc(NCC2CCCO2)c(F)c1.Cl.Cl
InChIInChI=1S/C16H24FN3O2.2ClH/c1-10(11(2)18)16(21)20-12-5-6-15(14(17)8-12)19-9-13-4-3-7-22-13;;/h5-6,8,10-11,13,19H,3-4,7,9,18H2,1-2H3,(H,20,21);2*1H
InChIKeyOLGWKFMSEITYPI-UHFFFAOYSA-N
MW382.31 g/mol
LogP3.18
Rot. Bonds6

About 3-amino-N-[3-fluoro-4-(oxolan-2-ylmethylamino)phenyl]-2-methylbutanamide;dihydrochloride

3-amino-N-[3-fluoro-4-(oxolan-2-ylmethylamino)phenyl]-2-methylbutanamide;dihydrochloride (PubChem CID 120504135) has the molecular formula C16H26Cl2FN3O2 and a molecular weight of 382.31 g/mol. Its IUPAC name is 3-amino-N-[3-fluoro-4-(oxolan-2-ylmethylamino)phenyl]-2-methylbutanamide;dihydrochloride.

Molecular Properties

Compound Name3-amino-N-[3-fluoro-4-(oxolan-2-ylmethylamino)phenyl]-2-methylbutanamide;dihydrochloride
PubChem CID120504135
Molecular FormulaC16H26Cl2FN3O2
Molecular Weight382.31 g/mol
Exact Mass381.14
IUPAC Name3-amino-N-[3-fluoro-4-(oxolan-2-ylmethylamino)phenyl]-2-methylbutanamide;dihydrochloride
SMILESCC(N)C(C)C(=O)Nc1ccc(NCC2CCCO2)c(F)c1.Cl.Cl
InChIInChI=1S/C16H24FN3O2.2ClH/c1-10(11(2)18)16(21)20-12-5-6-15(14(17)8-12)19-9-13-4-3-7-22-13;;/h5-6,8,10-11,13,19H,3-4,7,9,18H2,1-2H3,(H,20,21);2*1H
InChIKeyOLGWKFMSEITYPI-UHFFFAOYSA-N
XLogP3.18
TPSA76.38 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.31
LogP ≤ 53.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 120800997
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CID 119892357
1-amino-N-[3-fluoro-4-(oxolan-2-ylmethylamino)phenyl]cyclopropane-1-carboxamide;dihydrochloride
CID 119892314
7-amino-N-[3-fluoro-4-(oxolan-2-ylmethylamino)phenyl]heptanamide
CID 119892317
N-[3-fluoro-4-[[(2S)-oxolan-2-yl]methylamino]phenyl]-6-methylpyridine-3-carboxamide
CID 95774376
2-chloro-N-[3-fluoro-4-[[(2S)-oxolan-2-yl]methylamino]phenyl]-1,3-thiazole-4-carboxamide
CID 97309960
4-[[3-fluoro-4-(oxolan-2-ylmethylamino)phenyl]carbamoyl]pyridine-2-carboxylic acid
CID 119186214
1-cyano-N-[3-fluoro-4-(oxolan-2-ylmethylamino)phenyl]cyclohexane-1-carboxamide
CID 56794269
3-cyano-N-[3-fluoro-4-[[(2R)-oxolan-2-yl]methylamino]phenyl]benzamide
CID 95633182
N-[3-fluoro-4-(oxolan-2-ylmethylamino)phenyl]-3-(5-fluoro-3-pyridinyl)propanamide
CID 126768224
3-amino-N-[5-fluoro-2-(oxolan-2-ylmethoxy)phenyl]-2-methylbutanamide
CID 120500648
N-[3-fluoro-4-[[(2S)-oxolan-2-yl]methylamino]phenyl]-3-methyl-1-phenylpyrazole-4-carboxamide
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Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[3-fluoro-4-(oxolan-2-ylmethylamino)phenyl]-2-methylbutanamide;dihydrochloride?
The IUPAC name of 3-amino-N-[3-fluoro-4-(oxolan-2-ylmethylamino)phenyl]-2-methylbutanamide;dihydrochloride (CID 120504135) is 3-amino-N-[3-fluoro-4-(oxolan-2-ylmethylamino)phenyl]-2-methylbutanamide;dihydrochloride.
What is the SMILES notation for 3-amino-N-[3-fluoro-4-(oxolan-2-ylmethylamino)phenyl]-2-methylbutanamide;dihydrochloride?
The canonical SMILES for 3-amino-N-[3-fluoro-4-(oxolan-2-ylmethylamino)phenyl]-2-methylbutanamide;dihydrochloride is CC(N)C(C)C(=O)Nc1ccc(NCC2CCCO2)c(F)c1.Cl.Cl.
What is the InChIKey of 3-amino-N-[3-fluoro-4-(oxolan-2-ylmethylamino)phenyl]-2-methylbutanamide;dihydrochloride?
The InChIKey is OLGWKFMSEITYPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24FN3O2.2ClH/c1-10(11(2)18)16(21)20-12-5-6-15(14(17)8-12)19-9-13-4-3-7-22-13;;/h5-6,8,10-11,13,19H,3-4,7,9,18H2,1-2H3,(H,20,21);2*1H.
What are the key properties of 3-amino-N-[3-fluoro-4-(oxolan-2-ylmethylamino)phenyl]-2-methylbutanamide;dihydrochloride?
3-amino-N-[3-fluoro-4-(oxolan-2-ylmethylamino)phenyl]-2-methylbutanamide;dihydrochloride has a molecular weight of 382.31 g/mol, XLogP of 3.18, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[3-fluoro-4-(oxolan-2-ylmethylamino)phenyl]-2-methylbutanamide;dihydrochloride is sourced from PubChem (CID 120504135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).