2-chloro-3-nitro-6-pentyl-N-(pyridin-3-ylmethyl)pyridin-4-amine

C16H19ClN4O2 — CID 86100856

IUPAC2-chloro-3-nitro-6-pentyl-N-(pyridin-3-ylmethyl)pyridin-4-amine
SMILESCCCCCc1cc(NCc2cccnc2)c([N+](=O)[O-])c(Cl)n1
InChIInChI=1S/C16H19ClN4O2/c1-2-3-4-7-13-9-14(15(21(22)23)16(17)20-13)19-11-12-6-5-8-18-10-12/h5-6,8-10H,2-4,7,11H2,1H3,(H,19,20)
InChIKeyFQEZFDPUULUJFM-UHFFFAOYSA-N
MW334.81 g/mol
LogP4.38
Rot. Bonds8

About 2-chloro-3-nitro-6-pentyl-N-(pyridin-3-ylmethyl)pyridin-4-amine

2-chloro-3-nitro-6-pentyl-N-(pyridin-3-ylmethyl)pyridin-4-amine (PubChem CID 86100856) has the molecular formula C16H19ClN4O2 and a molecular weight of 334.81 g/mol. Its IUPAC name is 2-chloro-3-nitro-6-pentyl-N-(pyridin-3-ylmethyl)pyridin-4-amine.

Molecular Properties

Compound Name2-chloro-3-nitro-6-pentyl-N-(pyridin-3-ylmethyl)pyridin-4-amine
PubChem CID86100856
Molecular FormulaC16H19ClN4O2
Molecular Weight334.81 g/mol
Exact Mass334.12
IUPAC Name2-chloro-3-nitro-6-pentyl-N-(pyridin-3-ylmethyl)pyridin-4-amine
SMILESCCCCCc1cc(NCc2cccnc2)c([N+](=O)[O-])c(Cl)n1
InChIInChI=1S/C16H19ClN4O2/c1-2-3-4-7-13-9-14(15(21(22)23)16(17)20-13)19-11-12-6-5-8-18-10-12/h5-6,8-10H,2-4,7,11H2,1H3,(H,19,20)
InChIKeyFQEZFDPUULUJFM-UHFFFAOYSA-N
XLogP4.38
TPSA80.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.81
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'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

N-benzyl-2-chloro-6-methyl-3-nitropyridin-4-amine
CID 22034114
2,4-dimethyl-5-nitro-N-(pyridin-3-ylmethyl)aniline
CID 104757609
1-ethyl-3-methyl-4-nitro-N-(pyridin-3-ylmethyl)pyrazol-5-amine
CID 66011411
4-butyl-N-(pyridin-3-ylmethyl)aniline
CID 28675603
6-methyl-5-nitro-N-(pyridin-3-ylmethyl)pyridin-2-amine
CID 80718550
6-chloro-3-nitro-N-(pyridin-3-ylmethyl)pyridin-2-amine
CID 24904008
4-N-(4-chloro-2-methylphenyl)-5-nitro-6-N-(pyridin-3-ylmethyl)pyrimidine-4,6-diamine
CID 23481224
N-methyl-3-nitro-4-(pyridin-3-ylmethylamino)benzenesulfonamide
CID 9280104
2-methyl-6-N-pentyl-4-N-(pyridin-3-ylmethyl)pyrimidine-4,6-diamine
CID 112873406
N-methyl-3-nitro-4-(pyridin-3-ylmethylamino)benzamide
CID 78969725
4-N-(3-chlorophenyl)-5-nitro-6-N-(pyridin-3-ylmethyl)pyrimidine-4,6-diamine
CID 23481319
4-N-(2,3-dichlorophenyl)-5-nitro-6-N-(pyridin-3-ylmethyl)pyrimidine-4,6-diamine
CID 23481306

Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-nitro-6-pentyl-N-(pyridin-3-ylmethyl)pyridin-4-amine?
The IUPAC name of 2-chloro-3-nitro-6-pentyl-N-(pyridin-3-ylmethyl)pyridin-4-amine (CID 86100856) is 2-chloro-3-nitro-6-pentyl-N-(pyridin-3-ylmethyl)pyridin-4-amine.
What is the SMILES notation for 2-chloro-3-nitro-6-pentyl-N-(pyridin-3-ylmethyl)pyridin-4-amine?
The canonical SMILES for 2-chloro-3-nitro-6-pentyl-N-(pyridin-3-ylmethyl)pyridin-4-amine is CCCCCc1cc(NCc2cccnc2)c([N+](=O)[O-])c(Cl)n1.
What is the InChIKey of 2-chloro-3-nitro-6-pentyl-N-(pyridin-3-ylmethyl)pyridin-4-amine?
The InChIKey is FQEZFDPUULUJFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClN4O2/c1-2-3-4-7-13-9-14(15(21(22)23)16(17)20-13)19-11-12-6-5-8-18-10-12/h5-6,8-10H,2-4,7,11H2,1H3,(H,19,20).
What are the key properties of 2-chloro-3-nitro-6-pentyl-N-(pyridin-3-ylmethyl)pyridin-4-amine?
2-chloro-3-nitro-6-pentyl-N-(pyridin-3-ylmethyl)pyridin-4-amine has a molecular weight of 334.81 g/mol, XLogP of 4.38, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-nitro-6-pentyl-N-(pyridin-3-ylmethyl)pyridin-4-amine is sourced from PubChem (CID 86100856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).