(1R)-1-(6-chloro-1H-benzimidazol-2-yl)-2-prop-2-ynoxyethanamine

C12H12ClN3O — CID 86620559

IUPAC(1R)-1-(6-chloro-1H-benzimidazol-2-yl)-2-prop-2-ynoxyethanamine
SMILESC#CCOC[C@H](N)c1nc2ccc(Cl)cc2[nH]1
InChIInChI=1S/C12H12ClN3O/c1-2-5-17-7-9(14)12-15-10-4-3-8(13)6-11(10)16-12/h1,3-4,6,9H,5,7,14H2,(H,15,16)/t9-/m0/s1
InChIKeyKAUJFFBBVZKYEM-VIFPVBQESA-N
MW249.70 g/mol
LogP1.87
Rot. Bonds4

About (1R)-1-(6-chloro-1H-benzimidazol-2-yl)-2-prop-2-ynoxyethanamine

(1R)-1-(6-chloro-1H-benzimidazol-2-yl)-2-prop-2-ynoxyethanamine (PubChem CID 86620559) has the molecular formula C12H12ClN3O and a molecular weight of 249.70 g/mol. Its IUPAC name is (1R)-1-(6-chloro-1H-benzimidazol-2-yl)-2-prop-2-ynoxyethanamine.

Molecular Properties

Compound Name(1R)-1-(6-chloro-1H-benzimidazol-2-yl)-2-prop-2-ynoxyethanamine
PubChem CID86620559
Molecular FormulaC12H12ClN3O
Molecular Weight249.70 g/mol
Exact Mass249.07
IUPAC Name(1R)-1-(6-chloro-1H-benzimidazol-2-yl)-2-prop-2-ynoxyethanamine
SMILESC#CCOC[C@H](N)c1nc2ccc(Cl)cc2[nH]1
InChIInChI=1S/C12H12ClN3O/c1-2-5-17-7-9(14)12-15-10-4-3-8(13)6-11(10)16-12/h1,3-4,6,9H,5,7,14H2,(H,15,16)/t9-/m0/s1
InChIKeyKAUJFFBBVZKYEM-VIFPVBQESA-N
XLogP1.87
TPSA63.93 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.70
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R)-1-(6-chloro-1H-benzimidazol-2-yl)-2-prop-2-ynoxyethanamine?
The IUPAC name of (1R)-1-(6-chloro-1H-benzimidazol-2-yl)-2-prop-2-ynoxyethanamine (CID 86620559) is (1R)-1-(6-chloro-1H-benzimidazol-2-yl)-2-prop-2-ynoxyethanamine.
What is the SMILES notation for (1R)-1-(6-chloro-1H-benzimidazol-2-yl)-2-prop-2-ynoxyethanamine?
The canonical SMILES for (1R)-1-(6-chloro-1H-benzimidazol-2-yl)-2-prop-2-ynoxyethanamine is C#CCOC[C@H](N)c1nc2ccc(Cl)cc2[nH]1.
What is the InChIKey of (1R)-1-(6-chloro-1H-benzimidazol-2-yl)-2-prop-2-ynoxyethanamine?
The InChIKey is KAUJFFBBVZKYEM-VIFPVBQESA-N. The full InChI is InChI=1S/C12H12ClN3O/c1-2-5-17-7-9(14)12-15-10-4-3-8(13)6-11(10)16-12/h1,3-4,6,9H,5,7,14H2,(H,15,16)/t9-/m0/s1.
What are the key properties of (1R)-1-(6-chloro-1H-benzimidazol-2-yl)-2-prop-2-ynoxyethanamine?
(1R)-1-(6-chloro-1H-benzimidazol-2-yl)-2-prop-2-ynoxyethanamine has a molecular weight of 249.70 g/mol, XLogP of 1.87, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-(6-chloro-1H-benzimidazol-2-yl)-2-prop-2-ynoxyethanamine is sourced from PubChem (CID 86620559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).