N-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]cyclohex-3-en-1-amine

C14H19N3O2 — CID 103185738

IUPACN-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]cyclohex-3-en-1-amine
SMILESCc1cnc(CNC2CC=CCC2)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C14H19N3O2/c1-10-8-16-13(11(2)14(10)17(18)19)9-15-12-6-4-3-5-7-12/h3-4,8,12,15H,5-7,9H2,1-2H3
InChIKeyAORCJDUSXAQNJR-UHFFFAOYSA-N
MW261.32 g/mol
LogP2.80
Rot. Bonds4

About N-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]cyclohex-3-en-1-amine

N-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]cyclohex-3-en-1-amine (PubChem CID 103185738) has the molecular formula C14H19N3O2 and a molecular weight of 261.32 g/mol. Its IUPAC name is N-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]cyclohex-3-en-1-amine.

Molecular Properties

Compound NameN-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]cyclohex-3-en-1-amine
PubChem CID103185738
Molecular FormulaC14H19N3O2
Molecular Weight261.32 g/mol
Exact Mass261.15
IUPAC NameN-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]cyclohex-3-en-1-amine
SMILESCc1cnc(CNC2CC=CCC2)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C14H19N3O2/c1-10-8-16-13(11(2)14(10)17(18)19)9-15-12-6-4-3-5-7-12/h3-4,8,12,15H,5-7,9H2,1-2H3
InChIKeyAORCJDUSXAQNJR-UHFFFAOYSA-N
XLogP2.80
TPSA68.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]oxolan-3-amine
CID 103185781
N-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]-1,1-dioxothian-3-amine
CID 103185688
N-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-amine
CID 103185606
4-[(3,5-dimethyl-4-nitro-2-pyridinyl)methoxy]cyclohexan-1-amine
CID 103185388
N-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]-1-methoxypropan-2-amine
CID 103185419
N-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]but-3-en-1-amine
CID 103185857
N-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]-2,5-dimethylpyrrol-1-amine
CID 103185755
N-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]-2,6-dimethylaniline
CID 103185644
N-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]-1-(1,1-dioxothiolan-3-yl)methanamine
CID 103185558
N-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]-1-(1-methylpyrrolidin-2-yl)methanamine
CID 106025324
3-[[(3,5-dimethyl-4-nitro-2-pyridinyl)methylamino]methyl]cyclohexan-1-ol
CID 106132301
1-(2-bicyclo[2.2.1]heptanyl)-N-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]methanamine
CID 103185680

Frequently Asked Questions

What is the IUPAC name of N-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]cyclohex-3-en-1-amine?
The IUPAC name of N-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]cyclohex-3-en-1-amine (CID 103185738) is N-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]cyclohex-3-en-1-amine.
What is the SMILES notation for N-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]cyclohex-3-en-1-amine?
The canonical SMILES for N-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]cyclohex-3-en-1-amine is Cc1cnc(CNC2CC=CCC2)c(C)c1[N+](=O)[O-].
What is the InChIKey of N-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]cyclohex-3-en-1-amine?
The InChIKey is AORCJDUSXAQNJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O2/c1-10-8-16-13(11(2)14(10)17(18)19)9-15-12-6-4-3-5-7-12/h3-4,8,12,15H,5-7,9H2,1-2H3.
What are the key properties of N-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]cyclohex-3-en-1-amine?
N-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]cyclohex-3-en-1-amine has a molecular weight of 261.32 g/mol, XLogP of 2.80, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]cyclohex-3-en-1-amine is sourced from PubChem (CID 103185738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).