1-chloro-3-[[2-(2-methylpropyl)-3H-benzimidazol-5-yl]amino]propan-2-ol

C14H20ClN3O — CID 168639641

IUPAC1-chloro-3-[[2-(2-methylpropyl)-3H-benzimidazol-5-yl]amino]propan-2-ol
SMILESCC(C)Cc1nc2ccc(NCC(O)CCl)cc2[nH]1
InChIInChI=1S/C14H20ClN3O/c1-9(2)5-14-17-12-4-3-10(6-13(12)18-14)16-8-11(19)7-15/h3-4,6,9,11,16,19H,5,7-8H2,1-2H3,(H,17,18)
InChIKeyZLKNCQJIKLYDIO-UHFFFAOYSA-N
MW281.79 g/mol
LogP2.77
Rot. Bonds6

About 1-chloro-3-[[2-(2-methylpropyl)-3H-benzimidazol-5-yl]amino]propan-2-ol

1-chloro-3-[[2-(2-methylpropyl)-3H-benzimidazol-5-yl]amino]propan-2-ol (PubChem CID 168639641) has the molecular formula C14H20ClN3O and a molecular weight of 281.79 g/mol. Its IUPAC name is 1-chloro-3-[[2-(2-methylpropyl)-3H-benzimidazol-5-yl]amino]propan-2-ol.

Molecular Properties

Compound Name1-chloro-3-[[2-(2-methylpropyl)-3H-benzimidazol-5-yl]amino]propan-2-ol
PubChem CID168639641
Molecular FormulaC14H20ClN3O
Molecular Weight281.79 g/mol
Exact Mass281.13
IUPAC Name1-chloro-3-[[2-(2-methylpropyl)-3H-benzimidazol-5-yl]amino]propan-2-ol
SMILESCC(C)Cc1nc2ccc(NCC(O)CCl)cc2[nH]1
InChIInChI=1S/C14H20ClN3O/c1-9(2)5-14-17-12-4-3-10(6-13(12)18-14)16-8-11(19)7-15/h3-4,6,9,11,16,19H,5,7-8H2,1-2H3,(H,17,18)
InChIKeyZLKNCQJIKLYDIO-UHFFFAOYSA-N
XLogP2.77
TPSA60.94 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.79
LogP ≤ 52.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-chloro-3-[[2-(4-chlorophenyl)-3H-benzimidazol-5-yl]amino]propan-2-ol
CID 168639246
N-methyl-1-[2-(2-methylpropyl)-3H-benzimidazol-5-yl]methanamine
CID 84683142
1-chloro-3-[(2-ethyl-1,3-benzothiazol-6-yl)amino]propan-2-ol
CID 168638641
N-[2-(3-hydroxybutyl)-3H-benzimidazol-5-yl]formamide
CID 168652422
1-chloro-3-[(2,3-dimethyl-1H-indol-5-yl)amino]propan-2-ol
CID 168638013
N-[2-(2-methylpropyl)-3H-benzimidazol-5-yl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide
CID 45493372
1-chloro-3-[(1-methylbenzotriazol-5-yl)amino]propan-2-ol
CID 168637550
6-isocyanato-2-(2-methylpropyl)-1H-benzimidazole
CID 169354820
3-[(2-pyridin-2-yl-3H-benzimidazol-5-yl)amino]propane-1,2-diol
CID 168594981
5-chloro-6-methyl-2-(2-methylpropyl)-1H-benzimidazole
CID 165144427
(2S)-N-[2-(2-methylpropyl)-3H-benzimidazol-5-yl]-2-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide
CID 71829481
6-[(3-chloro-2-hydroxypropyl)amino]-2-methyl-1H-quinolin-4-one
CID 168640525

Frequently Asked Questions

What is the IUPAC name of 1-chloro-3-[[2-(2-methylpropyl)-3H-benzimidazol-5-yl]amino]propan-2-ol?
The IUPAC name of 1-chloro-3-[[2-(2-methylpropyl)-3H-benzimidazol-5-yl]amino]propan-2-ol (CID 168639641) is 1-chloro-3-[[2-(2-methylpropyl)-3H-benzimidazol-5-yl]amino]propan-2-ol.
What is the SMILES notation for 1-chloro-3-[[2-(2-methylpropyl)-3H-benzimidazol-5-yl]amino]propan-2-ol?
The canonical SMILES for 1-chloro-3-[[2-(2-methylpropyl)-3H-benzimidazol-5-yl]amino]propan-2-ol is CC(C)Cc1nc2ccc(NCC(O)CCl)cc2[nH]1.
What is the InChIKey of 1-chloro-3-[[2-(2-methylpropyl)-3H-benzimidazol-5-yl]amino]propan-2-ol?
The InChIKey is ZLKNCQJIKLYDIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClN3O/c1-9(2)5-14-17-12-4-3-10(6-13(12)18-14)16-8-11(19)7-15/h3-4,6,9,11,16,19H,5,7-8H2,1-2H3,(H,17,18).
What are the key properties of 1-chloro-3-[[2-(2-methylpropyl)-3H-benzimidazol-5-yl]amino]propan-2-ol?
1-chloro-3-[[2-(2-methylpropyl)-3H-benzimidazol-5-yl]amino]propan-2-ol has a molecular weight of 281.79 g/mol, XLogP of 2.77, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3-[[2-(2-methylpropyl)-3H-benzimidazol-5-yl]amino]propan-2-ol is sourced from PubChem (CID 168639641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).