2-[3-[(5-bromo-3-nitro-2-pyridinyl)amino]propyl]cyclohexan-1-ol

C14H20BrN3O3 — CID 133384900

IUPAC2-[3-[(5-bromo-3-nitro-2-pyridinyl)amino]propyl]cyclohexan-1-ol
SMILESO=[N+]([O-])c1cc(Br)cnc1NCCCC1CCCCC1O
InChIInChI=1S/C14H20BrN3O3/c15-11-8-12(18(20)21)14(17-9-11)16-7-3-5-10-4-1-2-6-13(10)19/h8-10,13,19H,1-7H2,(H,16,17)
InChIKeyYUTYHXUVXJYADT-UHFFFAOYSA-N
MW358.24 g/mol
LogP3.50
Rot. Bonds6

About 2-[3-[(5-bromo-3-nitro-2-pyridinyl)amino]propyl]cyclohexan-1-ol

2-[3-[(5-bromo-3-nitro-2-pyridinyl)amino]propyl]cyclohexan-1-ol (PubChem CID 133384900) has the molecular formula C14H20BrN3O3 and a molecular weight of 358.24 g/mol. Its IUPAC name is 2-[3-[(5-bromo-3-nitro-2-pyridinyl)amino]propyl]cyclohexan-1-ol.

Molecular Properties

Compound Name2-[3-[(5-bromo-3-nitro-2-pyridinyl)amino]propyl]cyclohexan-1-ol
PubChem CID133384900
Molecular FormulaC14H20BrN3O3
Molecular Weight358.24 g/mol
Exact Mass357.07
IUPAC Name2-[3-[(5-bromo-3-nitro-2-pyridinyl)amino]propyl]cyclohexan-1-ol
SMILESO=[N+]([O-])c1cc(Br)cnc1NCCCC1CCCCC1O
InChIInChI=1S/C14H20BrN3O3/c15-11-8-12(18(20)21)14(17-9-11)16-7-3-5-10-4-1-2-6-13(10)19/h8-10,13,19H,1-7H2,(H,16,17)
InChIKeyYUTYHXUVXJYADT-UHFFFAOYSA-N
XLogP3.50
TPSA88.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.24
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-N-(2-cyclopentylethyl)-3-nitropyridin-2-amine
CID 61227864
2-[3-[(5-bromopyrimidin-2-yl)amino]propyl]cyclohexan-1-ol
CID 133384881
3-[(5-bromo-3-nitro-2-pyridinyl)amino]propanoic acid
CID 61229415
5-bromo-N-cycloheptyl-3-nitropyridin-2-amine
CID 61227669
4-[(5-bromo-3-nitro-2-pyridinyl)amino]-2,2-dimethylbutanoic acid
CID 114285521
[2-[(5-bromo-3-nitro-2-pyridinyl)amino]cyclopentyl]methanol
CID 106362049
6-[(2-hydroxycyclohexyl)methylamino]-5-nitropyridine-3-carboxylic acid
CID 81448011
5-bromo-3-nitro-N-(pyrrolidin-2-ylmethyl)pyridin-2-amine
CID 62542196
6-(3-cyclopentylpropylamino)-5-nitropyridine-3-carbonitrile
CID 106013027
7-[3-(2-hydroxycyclohexyl)propylamino]-6-nitro-3H-quinazolin-4-one
CID 137265030
5-bromo-N-[3-(1-methylpyrazol-4-yl)propyl]-3-nitropyridin-2-amine
CID 71969227
5-bromo-N-[2-[(R)-methylsulfinyl]ethyl]-3-nitropyridin-2-amine
CID 97227168

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(5-bromo-3-nitro-2-pyridinyl)amino]propyl]cyclohexan-1-ol?
The IUPAC name of 2-[3-[(5-bromo-3-nitro-2-pyridinyl)amino]propyl]cyclohexan-1-ol (CID 133384900) is 2-[3-[(5-bromo-3-nitro-2-pyridinyl)amino]propyl]cyclohexan-1-ol.
What is the SMILES notation for 2-[3-[(5-bromo-3-nitro-2-pyridinyl)amino]propyl]cyclohexan-1-ol?
The canonical SMILES for 2-[3-[(5-bromo-3-nitro-2-pyridinyl)amino]propyl]cyclohexan-1-ol is O=[N+]([O-])c1cc(Br)cnc1NCCCC1CCCCC1O.
What is the InChIKey of 2-[3-[(5-bromo-3-nitro-2-pyridinyl)amino]propyl]cyclohexan-1-ol?
The InChIKey is YUTYHXUVXJYADT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrN3O3/c15-11-8-12(18(20)21)14(17-9-11)16-7-3-5-10-4-1-2-6-13(10)19/h8-10,13,19H,1-7H2,(H,16,17).
What are the key properties of 2-[3-[(5-bromo-3-nitro-2-pyridinyl)amino]propyl]cyclohexan-1-ol?
2-[3-[(5-bromo-3-nitro-2-pyridinyl)amino]propyl]cyclohexan-1-ol has a molecular weight of 358.24 g/mol, XLogP of 3.50, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(5-bromo-3-nitro-2-pyridinyl)amino]propyl]cyclohexan-1-ol is sourced from PubChem (CID 133384900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).