(1S)-1-(5-methoxy-1-propan-2-ylbenzimidazol-2-yl)ethanamine

C13H19N3O — CID 83858310

IUPAC(1S)-1-(5-methoxy-1-propan-2-ylbenzimidazol-2-yl)ethanamine
SMILESCOc1ccc2c(c1)nc([C@H](C)N)n2C(C)C
InChIInChI=1S/C13H19N3O/c1-8(2)16-12-6-5-10(17-4)7-11(12)15-13(16)9(3)14/h5-9H,14H2,1-4H3/t9-/m0/s1
InChIKeyJMICAHAGVOLXCQ-VIFPVBQESA-N
MW233.31 g/mol
LogP2.65
Rot. Bonds3

About (1S)-1-(5-methoxy-1-propan-2-ylbenzimidazol-2-yl)ethanamine

(1S)-1-(5-methoxy-1-propan-2-ylbenzimidazol-2-yl)ethanamine (PubChem CID 83858310) has the molecular formula C13H19N3O and a molecular weight of 233.31 g/mol. Its IUPAC name is (1S)-1-(5-methoxy-1-propan-2-ylbenzimidazol-2-yl)ethanamine.

Molecular Properties

Compound Name(1S)-1-(5-methoxy-1-propan-2-ylbenzimidazol-2-yl)ethanamine
PubChem CID83858310
Molecular FormulaC13H19N3O
Molecular Weight233.31 g/mol
Exact Mass233.15
IUPAC Name(1S)-1-(5-methoxy-1-propan-2-ylbenzimidazol-2-yl)ethanamine
SMILESCOc1ccc2c(c1)nc([C@H](C)N)n2C(C)C
InChIInChI=1S/C13H19N3O/c1-8(2)16-12-6-5-10(17-4)7-11(12)15-13(16)9(3)14/h5-9H,14H2,1-4H3/t9-/m0/s1
InChIKeyJMICAHAGVOLXCQ-VIFPVBQESA-N
XLogP2.65
TPSA53.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.31
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-(5-methoxy-1-propan-2-ylbenzimidazol-2-yl)ethanamine?
The IUPAC name of (1S)-1-(5-methoxy-1-propan-2-ylbenzimidazol-2-yl)ethanamine (CID 83858310) is (1S)-1-(5-methoxy-1-propan-2-ylbenzimidazol-2-yl)ethanamine.
What is the SMILES notation for (1S)-1-(5-methoxy-1-propan-2-ylbenzimidazol-2-yl)ethanamine?
The canonical SMILES for (1S)-1-(5-methoxy-1-propan-2-ylbenzimidazol-2-yl)ethanamine is COc1ccc2c(c1)nc([C@H](C)N)n2C(C)C.
What is the InChIKey of (1S)-1-(5-methoxy-1-propan-2-ylbenzimidazol-2-yl)ethanamine?
The InChIKey is JMICAHAGVOLXCQ-VIFPVBQESA-N. The full InChI is InChI=1S/C13H19N3O/c1-8(2)16-12-6-5-10(17-4)7-11(12)15-13(16)9(3)14/h5-9H,14H2,1-4H3/t9-/m0/s1.
What are the key properties of (1S)-1-(5-methoxy-1-propan-2-ylbenzimidazol-2-yl)ethanamine?
(1S)-1-(5-methoxy-1-propan-2-ylbenzimidazol-2-yl)ethanamine has a molecular weight of 233.31 g/mol, XLogP of 2.65, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(5-methoxy-1-propan-2-ylbenzimidazol-2-yl)ethanamine is sourced from PubChem (CID 83858310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).