4-N-(3-bromo-5-nitro-2-pyridinyl)-4-N-propylcyclohexane-1,4-diamine

C14H21BrN4O2 — CID 79531137

IUPAC4-N-(3-bromo-5-nitro-2-pyridinyl)-4-N-propylcyclohexane-1,4-diamine
SMILESCCCN(c1ncc([N+](=O)[O-])cc1Br)C1CCC(N)CC1
InChIInChI=1S/C14H21BrN4O2/c1-2-7-18(11-5-3-10(16)4-6-11)14-13(15)8-12(9-17-14)19(20)21/h8-11H,2-7,16H2,1H3
InChIKeyCLWVYEWOEXXOIA-UHFFFAOYSA-N
MW357.25 g/mol
LogP3.24
Rot. Bonds5

About 4-N-(3-bromo-5-nitro-2-pyridinyl)-4-N-propylcyclohexane-1,4-diamine

4-N-(3-bromo-5-nitro-2-pyridinyl)-4-N-propylcyclohexane-1,4-diamine (PubChem CID 79531137) has the molecular formula C14H21BrN4O2 and a molecular weight of 357.25 g/mol. Its IUPAC name is 4-N-(3-bromo-5-nitro-2-pyridinyl)-4-N-propylcyclohexane-1,4-diamine.

Molecular Properties

Compound Name4-N-(3-bromo-5-nitro-2-pyridinyl)-4-N-propylcyclohexane-1,4-diamine
PubChem CID79531137
Molecular FormulaC14H21BrN4O2
Molecular Weight357.25 g/mol
Exact Mass356.08
IUPAC Name4-N-(3-bromo-5-nitro-2-pyridinyl)-4-N-propylcyclohexane-1,4-diamine
SMILESCCCN(c1ncc([N+](=O)[O-])cc1Br)C1CCC(N)CC1
InChIInChI=1S/C14H21BrN4O2/c1-2-7-18(11-5-3-10(16)4-6-11)14-13(15)8-12(9-17-14)19(20)21/h8-11H,2-7,16H2,1H3
InChIKeyCLWVYEWOEXXOIA-UHFFFAOYSA-N
XLogP3.24
TPSA85.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.25
LogP ≤ 53.24
H-Bond Donors ≤ 51
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

4-N-(5-nitropyrimidin-2-yl)-4-N-propylcyclohexane-1,4-diamine
CID 79111606
4-N-(5-bromo-2-nitrophenyl)-4-N-propylcyclohexane-1,4-diamine
CID 79117711
3-bromo-N-ethyl-5-nitro-N-(piperidin-4-ylmethyl)pyridin-2-amine
CID 79719389
2-[cyclobutyl-(3-methyl-5-nitro-2-pyridinyl)amino]ethanol
CID 102869000
N-(3-bromo-5-nitro-2-pyridinyl)-1-cyclopropyl-N-methylethane-1,2-diamine
CID 116653369
5-nitro-2-[piperidin-3-yl(propyl)amino]pyridine-3-carbonitrile
CID 63636490
N-[2-(aminomethyl)cyclopentyl]-3-bromo-N-methyl-5-nitropyridin-2-amine
CID 79524147
(3aR,7aS)-2-(3-bromo-5-nitro-2-pyridinyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine
CID 79531109
2-[cyclopropyl(2-methoxyethyl)amino]-N'-hydroxy-5-nitropyridine-3-carboximidamide
CID 76935257
6-N-cyclopropyl-2-N-methyl-4-nitro-6-N-propylpyridine-2,6-diamine
CID 114071063
4-N-(1,3-dimethyl-4-nitropyrazol-5-yl)-4-N-propylcyclohexane-1,4-diamine
CID 79117680
N-ethyl-3-methyl-5-nitro-N-pyrrolidin-3-ylpyridin-2-amine
CID 63300013

Frequently Asked Questions

What is the IUPAC name of 4-N-(3-bromo-5-nitro-2-pyridinyl)-4-N-propylcyclohexane-1,4-diamine?
The IUPAC name of 4-N-(3-bromo-5-nitro-2-pyridinyl)-4-N-propylcyclohexane-1,4-diamine (CID 79531137) is 4-N-(3-bromo-5-nitro-2-pyridinyl)-4-N-propylcyclohexane-1,4-diamine.
What is the SMILES notation for 4-N-(3-bromo-5-nitro-2-pyridinyl)-4-N-propylcyclohexane-1,4-diamine?
The canonical SMILES for 4-N-(3-bromo-5-nitro-2-pyridinyl)-4-N-propylcyclohexane-1,4-diamine is CCCN(c1ncc([N+](=O)[O-])cc1Br)C1CCC(N)CC1.
What is the InChIKey of 4-N-(3-bromo-5-nitro-2-pyridinyl)-4-N-propylcyclohexane-1,4-diamine?
The InChIKey is CLWVYEWOEXXOIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrN4O2/c1-2-7-18(11-5-3-10(16)4-6-11)14-13(15)8-12(9-17-14)19(20)21/h8-11H,2-7,16H2,1H3.
What are the key properties of 4-N-(3-bromo-5-nitro-2-pyridinyl)-4-N-propylcyclohexane-1,4-diamine?
4-N-(3-bromo-5-nitro-2-pyridinyl)-4-N-propylcyclohexane-1,4-diamine has a molecular weight of 357.25 g/mol, XLogP of 3.24, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(3-bromo-5-nitro-2-pyridinyl)-4-N-propylcyclohexane-1,4-diamine is sourced from PubChem (CID 79531137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).