4-methyl-1-[(6-nitro-1H-benzimidazol-2-yl)amino]pentan-2-ol

C13H18N4O3 — CID 107094499

IUPAC4-methyl-1-[(6-nitro-1H-benzimidazol-2-yl)amino]pentan-2-ol
SMILESCC(C)CC(O)CNc1nc2ccc([N+](=O)[O-])cc2[nH]1
InChIInChI=1S/C13H18N4O3/c1-8(2)5-10(18)7-14-13-15-11-4-3-9(17(19)20)6-12(11)16-13/h3-4,6,8,10,18H,5,7H2,1-2H3,(H2,14,15,16)
InChIKeyJQTFMFGSEVDBBS-UHFFFAOYSA-N
MW278.31 g/mol
LogP2.29
Rot. Bonds6

About 4-methyl-1-[(6-nitro-1H-benzimidazol-2-yl)amino]pentan-2-ol

4-methyl-1-[(6-nitro-1H-benzimidazol-2-yl)amino]pentan-2-ol (PubChem CID 107094499) has the molecular formula C13H18N4O3 and a molecular weight of 278.31 g/mol. Its IUPAC name is 4-methyl-1-[(6-nitro-1H-benzimidazol-2-yl)amino]pentan-2-ol.

Molecular Properties

Compound Name4-methyl-1-[(6-nitro-1H-benzimidazol-2-yl)amino]pentan-2-ol
PubChem CID107094499
Molecular FormulaC13H18N4O3
Molecular Weight278.31 g/mol
Exact Mass278.14
IUPAC Name4-methyl-1-[(6-nitro-1H-benzimidazol-2-yl)amino]pentan-2-ol
SMILESCC(C)CC(O)CNc1nc2ccc([N+](=O)[O-])cc2[nH]1
InChIInChI=1S/C13H18N4O3/c1-8(2)5-10(18)7-14-13-15-11-4-3-9(17(19)20)6-12(11)16-13/h3-4,6,8,10,18H,5,7H2,1-2H3,(H2,14,15,16)
InChIKeyJQTFMFGSEVDBBS-UHFFFAOYSA-N
XLogP2.29
TPSA104.08 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 52.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

6-nitro-N-(2,3,3-trimethylbutyl)-1H-benzimidazol-2-amine
CID 83144546
N-(2-methoxyethyl)-6-nitro-1H-benzimidazol-2-amine
CID 78911169
2-methyl-1-[(6-nitro-1H-benzimidazol-2-yl)amino]pentan-2-ol
CID 107094506
1-(2-amino-4-nitroanilino)-4-methylpentan-2-ol
CID 107151044
N-(4-tert-butylphenyl)-6-nitro-1H-benzimidazol-2-amine
CID 70691011
3-methyl-3-[(6-nitro-1H-benzimidazol-2-yl)amino]pentan-1-ol
CID 106171761
1-[(6-chloro-4-nitro-2-pyridinyl)amino]-4-methylpentan-2-ol
CID 113346459
2-[[(2R)-2-ethyl-4-hydroxybutyl]amino]-6-nitro-3H-quinazolin-4-one
CID 137048480
ethane;2-methyl-6-nitro-1H-benzimidazole
CID 90798805
6-nitro-N-octan-4-yl-1H-benzimidazol-2-amine
CID 106026432
(2S)-2-[(6-nitro-1H-benzimidazol-2-yl)amino]hexanoic acid
CID 122062755
6-nitro-N-[2-(oxan-2-yl)ethyl]-1H-benzimidazol-2-amine
CID 107094551

Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-[(6-nitro-1H-benzimidazol-2-yl)amino]pentan-2-ol?
The IUPAC name of 4-methyl-1-[(6-nitro-1H-benzimidazol-2-yl)amino]pentan-2-ol (CID 107094499) is 4-methyl-1-[(6-nitro-1H-benzimidazol-2-yl)amino]pentan-2-ol.
What is the SMILES notation for 4-methyl-1-[(6-nitro-1H-benzimidazol-2-yl)amino]pentan-2-ol?
The canonical SMILES for 4-methyl-1-[(6-nitro-1H-benzimidazol-2-yl)amino]pentan-2-ol is CC(C)CC(O)CNc1nc2ccc([N+](=O)[O-])cc2[nH]1.
What is the InChIKey of 4-methyl-1-[(6-nitro-1H-benzimidazol-2-yl)amino]pentan-2-ol?
The InChIKey is JQTFMFGSEVDBBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O3/c1-8(2)5-10(18)7-14-13-15-11-4-3-9(17(19)20)6-12(11)16-13/h3-4,6,8,10,18H,5,7H2,1-2H3,(H2,14,15,16).
What are the key properties of 4-methyl-1-[(6-nitro-1H-benzimidazol-2-yl)amino]pentan-2-ol?
4-methyl-1-[(6-nitro-1H-benzimidazol-2-yl)amino]pentan-2-ol has a molecular weight of 278.31 g/mol, XLogP of 2.29, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-[(6-nitro-1H-benzimidazol-2-yl)amino]pentan-2-ol is sourced from PubChem (CID 107094499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).