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

C14H23BrN4O2 — CID 79530972

IUPAC4-N-(3-bromo-5-nitro-2-pyridinyl)-1-N,1-N-diethylpentane-1,4-diamine
SMILESCCN(CC)CCCC(C)Nc1ncc([N+](=O)[O-])cc1Br
InChIInChI=1S/C14H23BrN4O2/c1-4-18(5-2)8-6-7-11(3)17-14-13(15)9-12(10-16-14)19(20)21/h9-11H,4-8H2,1-3H3,(H,16,17)
InChIKeyCAJYIMPSBSPKTM-UHFFFAOYSA-N
MW359.27 g/mol
LogP3.67
Rot. Bonds9

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

4-N-(3-bromo-5-nitro-2-pyridinyl)-1-N,1-N-diethylpentane-1,4-diamine (PubChem CID 79530972) has the molecular formula C14H23BrN4O2 and a molecular weight of 359.27 g/mol. Its IUPAC name is 4-N-(3-bromo-5-nitro-2-pyridinyl)-1-N,1-N-diethylpentane-1,4-diamine.

Molecular Properties

Compound Name4-N-(3-bromo-5-nitro-2-pyridinyl)-1-N,1-N-diethylpentane-1,4-diamine
PubChem CID79530972
Molecular FormulaC14H23BrN4O2
Molecular Weight359.27 g/mol
Exact Mass358.10
IUPAC Name4-N-(3-bromo-5-nitro-2-pyridinyl)-1-N,1-N-diethylpentane-1,4-diamine
SMILESCCN(CC)CCCC(C)Nc1ncc([N+](=O)[O-])cc1Br
InChIInChI=1S/C14H23BrN4O2/c1-4-18(5-2)8-6-7-11(3)17-14-13(15)9-12(10-16-14)19(20)21/h9-11H,4-8H2,1-3H3,(H,16,17)
InChIKeyCAJYIMPSBSPKTM-UHFFFAOYSA-N
XLogP3.67
TPSA71.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.27
LogP ≤ 53.67
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

3-bromo-N-hexan-2-yl-5-nitropyridin-2-amine
CID 79534618
3-bromo-N-(6-methylheptan-2-yl)-5-nitropyridin-2-amine
CID 79534701
3-bromo-2-N-[5-(diethylamino)pentan-2-yl]pyridine-2,5-diamine
CID 79532522
3-[(3-bromo-5-nitro-2-pyridinyl)amino]butan-1-ol
CID 79711129
3-bromo-5-nitro-N-propan-2-ylpyridin-2-amine
CID 79535230
3-bromo-N-(1-methylsulfonylpropan-2-yl)-5-nitropyridin-2-amine
CID 79534255
ethyl 3-[(3-bromo-5-nitro-2-pyridinyl)amino]butanoate
CID 133363362
3-bromo-N-hex-5-yn-3-yl-5-nitropyridin-2-amine
CID 115677572
3-bromo-5-nitro-N-(1-pyrrolidin-1-ylpropan-2-yl)pyridin-2-amine
CID 79534792
4-N-(4-bromo-2-nitrophenyl)-1-N,1-N-diethylpentane-1,4-diamine
CID 43082229
2-N-(3-bromo-5-nitro-2-pyridinyl)hexane-1,2-diamine
CID 80704594
4-N-(2-chloro-4-nitrophenyl)-1-N,1-N-diethylpentane-1,4-diamine
CID 43078532

Frequently Asked Questions

What is the IUPAC name of 4-N-(3-bromo-5-nitro-2-pyridinyl)-1-N,1-N-diethylpentane-1,4-diamine?
The IUPAC name of 4-N-(3-bromo-5-nitro-2-pyridinyl)-1-N,1-N-diethylpentane-1,4-diamine (CID 79530972) is 4-N-(3-bromo-5-nitro-2-pyridinyl)-1-N,1-N-diethylpentane-1,4-diamine.
What is the SMILES notation for 4-N-(3-bromo-5-nitro-2-pyridinyl)-1-N,1-N-diethylpentane-1,4-diamine?
The canonical SMILES for 4-N-(3-bromo-5-nitro-2-pyridinyl)-1-N,1-N-diethylpentane-1,4-diamine is CCN(CC)CCCC(C)Nc1ncc([N+](=O)[O-])cc1Br.
What is the InChIKey of 4-N-(3-bromo-5-nitro-2-pyridinyl)-1-N,1-N-diethylpentane-1,4-diamine?
The InChIKey is CAJYIMPSBSPKTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23BrN4O2/c1-4-18(5-2)8-6-7-11(3)17-14-13(15)9-12(10-16-14)19(20)21/h9-11H,4-8H2,1-3H3,(H,16,17).
What are the key properties of 4-N-(3-bromo-5-nitro-2-pyridinyl)-1-N,1-N-diethylpentane-1,4-diamine?
4-N-(3-bromo-5-nitro-2-pyridinyl)-1-N,1-N-diethylpentane-1,4-diamine has a molecular weight of 359.27 g/mol, XLogP of 3.67, 9 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)-1-N,1-N-diethylpentane-1,4-diamine is sourced from PubChem (CID 79530972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).