(1R,2R)-1-amino-1-(6-tert-butyl-1H-benzimidazol-2-yl)propan-2-ol

C14H21N3O — CID 86699018

IUPAC(1R,2R)-1-amino-1-(6-tert-butyl-1H-benzimidazol-2-yl)propan-2-ol
SMILESC[C@@H](O)[C@H](N)c1nc2ccc(C(C)(C)C)cc2[nH]1
InChIInChI=1S/C14H21N3O/c1-8(18)12(15)13-16-10-6-5-9(14(2,3)4)7-11(10)17-13/h5-8,12,18H,15H2,1-4H3,(H,16,17)/t8-,12+/m1/s1
InChIKeyKDCSGTJITXKXPU-PELKAZGASA-N
MW247.34 g/mol
LogP2.24
Rot. Bonds2

About (1R,2R)-1-amino-1-(6-tert-butyl-1H-benzimidazol-2-yl)propan-2-ol

(1R,2R)-1-amino-1-(6-tert-butyl-1H-benzimidazol-2-yl)propan-2-ol (PubChem CID 86699018) has the molecular formula C14H21N3O and a molecular weight of 247.34 g/mol. Its IUPAC name is (1R,2R)-1-amino-1-(6-tert-butyl-1H-benzimidazol-2-yl)propan-2-ol.

Molecular Properties

Compound Name(1R,2R)-1-amino-1-(6-tert-butyl-1H-benzimidazol-2-yl)propan-2-ol
PubChem CID86699018
Molecular FormulaC14H21N3O
Molecular Weight247.34 g/mol
Exact Mass247.17
IUPAC Name(1R,2R)-1-amino-1-(6-tert-butyl-1H-benzimidazol-2-yl)propan-2-ol
SMILESC[C@@H](O)[C@H](N)c1nc2ccc(C(C)(C)C)cc2[nH]1
InChIInChI=1S/C14H21N3O/c1-8(18)12(15)13-16-10-6-5-9(14(2,3)4)7-11(10)17-13/h5-8,12,18H,15H2,1-4H3,(H,16,17)/t8-,12+/m1/s1
InChIKeyKDCSGTJITXKXPU-PELKAZGASA-N
XLogP2.24
TPSA74.93 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.34
LogP ≤ 52.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1R,2R)-1-amino-1-(6-tert-butyl-1H-benzimidazol-2-yl)propan-2-ol?
The IUPAC name of (1R,2R)-1-amino-1-(6-tert-butyl-1H-benzimidazol-2-yl)propan-2-ol (CID 86699018) is (1R,2R)-1-amino-1-(6-tert-butyl-1H-benzimidazol-2-yl)propan-2-ol.
What is the SMILES notation for (1R,2R)-1-amino-1-(6-tert-butyl-1H-benzimidazol-2-yl)propan-2-ol?
The canonical SMILES for (1R,2R)-1-amino-1-(6-tert-butyl-1H-benzimidazol-2-yl)propan-2-ol is C[C@@H](O)[C@H](N)c1nc2ccc(C(C)(C)C)cc2[nH]1.
What is the InChIKey of (1R,2R)-1-amino-1-(6-tert-butyl-1H-benzimidazol-2-yl)propan-2-ol?
The InChIKey is KDCSGTJITXKXPU-PELKAZGASA-N. The full InChI is InChI=1S/C14H21N3O/c1-8(18)12(15)13-16-10-6-5-9(14(2,3)4)7-11(10)17-13/h5-8,12,18H,15H2,1-4H3,(H,16,17)/t8-,12+/m1/s1.
What are the key properties of (1R,2R)-1-amino-1-(6-tert-butyl-1H-benzimidazol-2-yl)propan-2-ol?
(1R,2R)-1-amino-1-(6-tert-butyl-1H-benzimidazol-2-yl)propan-2-ol has a molecular weight of 247.34 g/mol, XLogP of 2.24, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R)-1-amino-1-(6-tert-butyl-1H-benzimidazol-2-yl)propan-2-ol is sourced from PubChem (CID 86699018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).