(3S)-3-cyclopropyl-3-[(1-ethyl-5-fluorobenzimidazol-2-yl)methylamino]propan-1-ol

C16H22FN3O — CID 97307223

IUPAC(3S)-3-cyclopropyl-3-[(1-ethyl-5-fluorobenzimidazol-2-yl)methylamino]propan-1-ol
SMILESCCn1c(CN[C@@H](CCO)C2CC2)nc2cc(F)ccc21
InChIInChI=1S/C16H22FN3O/c1-2-20-15-6-5-12(17)9-14(15)19-16(20)10-18-13(7-8-21)11-3-4-11/h5-6,9,11,13,18,21H,2-4,7-8,10H2,1H3/t13-/m0/s1
InChIKeyRJAXNBOGGBVRFW-ZDUSSCGKSA-N
MW291.37 g/mol
LogP2.45
Rot. Bonds7

About (3S)-3-cyclopropyl-3-[(1-ethyl-5-fluorobenzimidazol-2-yl)methylamino]propan-1-ol

(3S)-3-cyclopropyl-3-[(1-ethyl-5-fluorobenzimidazol-2-yl)methylamino]propan-1-ol (PubChem CID 97307223) has the molecular formula C16H22FN3O and a molecular weight of 291.37 g/mol. Its IUPAC name is (3S)-3-cyclopropyl-3-[(1-ethyl-5-fluorobenzimidazol-2-yl)methylamino]propan-1-ol.

Molecular Properties

Compound Name(3S)-3-cyclopropyl-3-[(1-ethyl-5-fluorobenzimidazol-2-yl)methylamino]propan-1-ol
PubChem CID97307223
Molecular FormulaC16H22FN3O
Molecular Weight291.37 g/mol
Exact Mass291.17
IUPAC Name(3S)-3-cyclopropyl-3-[(1-ethyl-5-fluorobenzimidazol-2-yl)methylamino]propan-1-ol
SMILESCCn1c(CN[C@@H](CCO)C2CC2)nc2cc(F)ccc21
InChIInChI=1S/C16H22FN3O/c1-2-20-15-6-5-12(17)9-14(15)19-16(20)10-18-13(7-8-21)11-3-4-11/h5-6,9,11,13,18,21H,2-4,7-8,10H2,1H3/t13-/m0/s1
InChIKeyRJAXNBOGGBVRFW-ZDUSSCGKSA-N
XLogP2.45
TPSA50.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.37
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(1-ethyl-5-fluorobenzimidazol-2-yl)methyl]propan-2-amine
CID 60837205
(1-ethyl-5-fluorobenzimidazol-2-yl)methanol
CID 63756217
3-amino-3-(1-ethyl-5-fluorobenzimidazol-2-yl)propan-1-ol
CID 61230255
N-[(5-fluoro-1-propylbenzimidazol-2-yl)methyl]cyclopropanamine
CID 60835697
(6R)-N-[(1-ethyl-5-fluorobenzimidazol-2-yl)methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-amine
CID 95336823
3-[(1-ethylbenzimidazol-2-yl)methylamino]butan-1-ol
CID 78998124
2-(8-azabicyclo[3.2.1]octan-3-ylmethyl)-1-ethyl-5-fluorobenzimidazole
CID 79612176
1-cyclopropyl-N-ethyl-4-(1-ethylbenzimidazol-2-yl)butan-1-amine
CID 79757596
1-[1-[(1-ethyl-5-fluorobenzimidazol-2-yl)methyl]piperidin-2-yl]ethanol
CID 111106832
N-[(1-ethyl-6-fluorobenzimidazol-2-yl)methyl]cyclopentanamine
CID 55068076
N-[2-(1-ethyl-5-fluorobenzimidazol-2-yl)ethyl]-2-methylpropan-1-amine
CID 82332259
1-ethyl-2-[[(2S)-2-ethylpiperidin-1-yl]methyl]-5-fluorobenzimidazole
CID 52879080

Frequently Asked Questions

What is the IUPAC name of (3S)-3-cyclopropyl-3-[(1-ethyl-5-fluorobenzimidazol-2-yl)methylamino]propan-1-ol?
The IUPAC name of (3S)-3-cyclopropyl-3-[(1-ethyl-5-fluorobenzimidazol-2-yl)methylamino]propan-1-ol (CID 97307223) is (3S)-3-cyclopropyl-3-[(1-ethyl-5-fluorobenzimidazol-2-yl)methylamino]propan-1-ol.
What is the SMILES notation for (3S)-3-cyclopropyl-3-[(1-ethyl-5-fluorobenzimidazol-2-yl)methylamino]propan-1-ol?
The canonical SMILES for (3S)-3-cyclopropyl-3-[(1-ethyl-5-fluorobenzimidazol-2-yl)methylamino]propan-1-ol is CCn1c(CN[C@@H](CCO)C2CC2)nc2cc(F)ccc21.
What is the InChIKey of (3S)-3-cyclopropyl-3-[(1-ethyl-5-fluorobenzimidazol-2-yl)methylamino]propan-1-ol?
The InChIKey is RJAXNBOGGBVRFW-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H22FN3O/c1-2-20-15-6-5-12(17)9-14(15)19-16(20)10-18-13(7-8-21)11-3-4-11/h5-6,9,11,13,18,21H,2-4,7-8,10H2,1H3/t13-/m0/s1.
What are the key properties of (3S)-3-cyclopropyl-3-[(1-ethyl-5-fluorobenzimidazol-2-yl)methylamino]propan-1-ol?
(3S)-3-cyclopropyl-3-[(1-ethyl-5-fluorobenzimidazol-2-yl)methylamino]propan-1-ol has a molecular weight of 291.37 g/mol, XLogP of 2.45, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-cyclopropyl-3-[(1-ethyl-5-fluorobenzimidazol-2-yl)methylamino]propan-1-ol is sourced from PubChem (CID 97307223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).