N-cycloheptyl-N'-(3-nitro-2-pyridinyl)ethane-1,2-diamine

C14H22N4O2 — CID 115306651

IUPACN-cycloheptyl-N'-(3-nitro-2-pyridinyl)ethane-1,2-diamine
SMILESO=[N+]([O-])c1cccnc1NCCNC1CCCCCC1
InChIInChI=1S/C14H22N4O2/c19-18(20)13-8-5-9-16-14(13)17-11-10-15-12-6-3-1-2-4-7-12/h5,8-9,12,15H,1-4,6-7,10-11H2,(H,16,17)
InChIKeyIXISGKKSWNFIHQ-UHFFFAOYSA-N
MW278.36 g/mol
LogP2.71
Rot. Bonds6

About N-cycloheptyl-N'-(3-nitro-2-pyridinyl)ethane-1,2-diamine

N-cycloheptyl-N'-(3-nitro-2-pyridinyl)ethane-1,2-diamine (PubChem CID 115306651) has the molecular formula C14H22N4O2 and a molecular weight of 278.36 g/mol. Its IUPAC name is N-cycloheptyl-N'-(3-nitro-2-pyridinyl)ethane-1,2-diamine.

Molecular Properties

Compound NameN-cycloheptyl-N'-(3-nitro-2-pyridinyl)ethane-1,2-diamine
PubChem CID115306651
Molecular FormulaC14H22N4O2
Molecular Weight278.36 g/mol
Exact Mass278.17
IUPAC NameN-cycloheptyl-N'-(3-nitro-2-pyridinyl)ethane-1,2-diamine
SMILESO=[N+]([O-])c1cccnc1NCCNC1CCCCCC1
InChIInChI=1S/C14H22N4O2/c19-18(20)13-8-5-9-16-14(13)17-11-10-15-12-6-3-1-2-4-7-12/h5,8-9,12,15H,1-4,6-7,10-11H2,(H,16,17)
InChIKeyIXISGKKSWNFIHQ-UHFFFAOYSA-N
XLogP2.71
TPSA80.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.36
LogP ≤ 52.71
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

N-(2-cyclopentyloxyethyl)-3-nitropyridin-2-amine
CID 55031819
N-[2-(1-methylpiperidin-4-yl)ethyl]-3-nitropyridin-2-amine
CID 115599538
3-nitro-N-(5-piperidin-1-ylpentyl)pyridin-2-amine
CID 11361048
N-(1-cyclohexylethyl)-3-nitropyridin-2-amine
CID 62406132
N-(3-nitro-2-pyridinyl)-N'-pyrimidin-2-ylpropane-1,3-diamine
CID 52664309
N-[2-(2-nitrophenyl)ethyl]cyclooctanamine
CID 63063998
1-cyclohexyl-N-(3-nitro-2-pyridinyl)ethane-1,2-diamine
CID 115309440
N-cyclopropyl-N'-(8-nitroquinolin-5-yl)ethane-1,2-diamine
CID 62664848
3-nitro-N-(5-piperidin-2-ylpentyl)pyridin-2-amine
CID 57073623
N-cyclopropyl-3-nitropyridin-2-amine;hydrochloride
CID 133059151
N-[2-(4-aminocyclohexyl)oxyethyl]-3-nitropyridin-2-amine
CID 63870698
3-[(3-nitro-2-pyridinyl)amino]propan-1-ol;hydrochloride
CID 71299310

Frequently Asked Questions

What is the IUPAC name of N-cycloheptyl-N'-(3-nitro-2-pyridinyl)ethane-1,2-diamine?
The IUPAC name of N-cycloheptyl-N'-(3-nitro-2-pyridinyl)ethane-1,2-diamine (CID 115306651) is N-cycloheptyl-N'-(3-nitro-2-pyridinyl)ethane-1,2-diamine.
What is the SMILES notation for N-cycloheptyl-N'-(3-nitro-2-pyridinyl)ethane-1,2-diamine?
The canonical SMILES for N-cycloheptyl-N'-(3-nitro-2-pyridinyl)ethane-1,2-diamine is O=[N+]([O-])c1cccnc1NCCNC1CCCCCC1.
What is the InChIKey of N-cycloheptyl-N'-(3-nitro-2-pyridinyl)ethane-1,2-diamine?
The InChIKey is IXISGKKSWNFIHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N4O2/c19-18(20)13-8-5-9-16-14(13)17-11-10-15-12-6-3-1-2-4-7-12/h5,8-9,12,15H,1-4,6-7,10-11H2,(H,16,17).
What are the key properties of N-cycloheptyl-N'-(3-nitro-2-pyridinyl)ethane-1,2-diamine?
N-cycloheptyl-N'-(3-nitro-2-pyridinyl)ethane-1,2-diamine has a molecular weight of 278.36 g/mol, XLogP of 2.71, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-cycloheptyl-N'-(3-nitro-2-pyridinyl)ethane-1,2-diamine is sourced from PubChem (CID 115306651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).