N-[2-[[(2R)-2,3-dihydro-1-benzofuran-2-yl]methylamino]ethyl]-4-fluorobenzamide;hydrochloride

C18H20ClFN2O2 — CID 139824743

IUPACN-[2-[[(2R)-2,3-dihydro-1-benzofuran-2-yl]methylamino]ethyl]-4-fluorobenzamide;hydrochloride
SMILESCl.O=C(NCCNC[C@H]1Cc2ccccc2O1)c1ccc(F)cc1
InChIInChI=1S/C18H19FN2O2.ClH/c19-15-7-5-13(6-8-15)18(22)21-10-9-20-12-16-11-14-3-1-2-4-17(14)23-16;/h1-8,16,20H,9-12H2,(H,21,22);1H/t16-;/m1./s1
InChIKeyPRAJECKKEXKCMF-PKLMIRHRSA-N
MW350.82 g/mol
LogP2.57
Rot. Bonds6

About N-[2-[[(2R)-2,3-dihydro-1-benzofuran-2-yl]methylamino]ethyl]-4-fluorobenzamide;hydrochloride

N-[2-[[(2R)-2,3-dihydro-1-benzofuran-2-yl]methylamino]ethyl]-4-fluorobenzamide;hydrochloride (PubChem CID 139824743) has the molecular formula C18H20ClFN2O2 and a molecular weight of 350.82 g/mol. Its IUPAC name is N-[2-[[(2R)-2,3-dihydro-1-benzofuran-2-yl]methylamino]ethyl]-4-fluorobenzamide;hydrochloride.

Molecular Properties

Compound NameN-[2-[[(2R)-2,3-dihydro-1-benzofuran-2-yl]methylamino]ethyl]-4-fluorobenzamide;hydrochloride
PubChem CID139824743
Molecular FormulaC18H20ClFN2O2
Molecular Weight350.82 g/mol
Exact Mass350.12
IUPAC NameN-[2-[[(2R)-2,3-dihydro-1-benzofuran-2-yl]methylamino]ethyl]-4-fluorobenzamide;hydrochloride
SMILESCl.O=C(NCCNC[C@H]1Cc2ccccc2O1)c1ccc(F)cc1
InChIInChI=1S/C18H19FN2O2.ClH/c19-15-7-5-13(6-8-15)18(22)21-10-9-20-12-16-11-14-3-1-2-4-17(14)23-16;/h1-8,16,20H,9-12H2,(H,21,22);1H/t16-;/m1./s1
InChIKeyPRAJECKKEXKCMF-PKLMIRHRSA-N
XLogP2.57
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.82
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[2-(2,3-dihydro-1-benzofuran-2-ylmethylamino)ethyl]benzamide
CID 19065269
N-[3-(2,3-dihydro-1-benzofuran-2-ylmethylamino)propyl]benzamide
CID 19065262
4-fluoro-N-[[(2S)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]benzamide
CID 92756967
N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-hydroxy-4-methylbenzamide
CID 62232665
4-fluoro-N-[(5-phenoxy-2,3-dihydro-1-benzofuran-2-yl)methyl]benzamide
CID 46082466
N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-iodoethanamine
CID 114505487
3-[[(2S)-2,3-dihydro-1-benzofuran-2-yl]methyl]-1-[(4-fluorophenyl)methyl]-1-methylurea
CID 52580861
2-(2,3-dihydro-1-benzofuran-2-yl)-N-(4-fluorophenyl)acetamide
CID 146150593
5-(2,3-dihydro-1-benzofuran-2-ylmethylamino)pentanamide
CID 106237490
3-(2,3-dihydro-1-benzofuran-2-ylmethylamino)-N-methylpropanamide
CID 62325690
N-[[(2S)-2,3-dihydro-1-benzofuran-2-yl]methyl]propan-1-amine
CID 51885405
methyl 2-[[(4-fluorobenzoyl)amino]methyl]-2,3-dihydro-1-benzofuran-5-carboxylate
CID 46089367

Frequently Asked Questions

What is the IUPAC name of N-[2-[[(2R)-2,3-dihydro-1-benzofuran-2-yl]methylamino]ethyl]-4-fluorobenzamide;hydrochloride?
The IUPAC name of N-[2-[[(2R)-2,3-dihydro-1-benzofuran-2-yl]methylamino]ethyl]-4-fluorobenzamide;hydrochloride (CID 139824743) is N-[2-[[(2R)-2,3-dihydro-1-benzofuran-2-yl]methylamino]ethyl]-4-fluorobenzamide;hydrochloride.
What is the SMILES notation for N-[2-[[(2R)-2,3-dihydro-1-benzofuran-2-yl]methylamino]ethyl]-4-fluorobenzamide;hydrochloride?
The canonical SMILES for N-[2-[[(2R)-2,3-dihydro-1-benzofuran-2-yl]methylamino]ethyl]-4-fluorobenzamide;hydrochloride is Cl.O=C(NCCNC[C@H]1Cc2ccccc2O1)c1ccc(F)cc1.
What is the InChIKey of N-[2-[[(2R)-2,3-dihydro-1-benzofuran-2-yl]methylamino]ethyl]-4-fluorobenzamide;hydrochloride?
The InChIKey is PRAJECKKEXKCMF-PKLMIRHRSA-N. The full InChI is InChI=1S/C18H19FN2O2.ClH/c19-15-7-5-13(6-8-15)18(22)21-10-9-20-12-16-11-14-3-1-2-4-17(14)23-16;/h1-8,16,20H,9-12H2,(H,21,22);1H/t16-;/m1./s1.
What are the key properties of N-[2-[[(2R)-2,3-dihydro-1-benzofuran-2-yl]methylamino]ethyl]-4-fluorobenzamide;hydrochloride?
N-[2-[[(2R)-2,3-dihydro-1-benzofuran-2-yl]methylamino]ethyl]-4-fluorobenzamide;hydrochloride has a molecular weight of 350.82 g/mol, XLogP of 2.57, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[(2R)-2,3-dihydro-1-benzofuran-2-yl]methylamino]ethyl]-4-fluorobenzamide;hydrochloride is sourced from PubChem (CID 139824743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).