3-(7-nitroheptan-3-yl)cyclohexan-1-amine

C13H26N2O2 — CID 163516942

IUPAC3-(7-nitroheptan-3-yl)cyclohexan-1-amine
SMILESCCC(CCCC[N+](=O)[O-])C1CCCC(N)C1
InChIInChI=1S/C13H26N2O2/c1-2-11(6-3-4-9-15(16)17)12-7-5-8-13(14)10-12/h11-13H,2-10,14H2,1H3
InChIKeyDHOAWJSUTANJNH-UHFFFAOYSA-N
MW242.36 g/mol
LogP2.98
Rot. Bonds7

About 3-(7-nitroheptan-3-yl)cyclohexan-1-amine

3-(7-nitroheptan-3-yl)cyclohexan-1-amine (PubChem CID 163516942) has the molecular formula C13H26N2O2 and a molecular weight of 242.36 g/mol. Its IUPAC name is 3-(7-nitroheptan-3-yl)cyclohexan-1-amine.

Molecular Properties

Compound Name3-(7-nitroheptan-3-yl)cyclohexan-1-amine
PubChem CID163516942
Molecular FormulaC13H26N2O2
Molecular Weight242.36 g/mol
Exact Mass242.20
IUPAC Name3-(7-nitroheptan-3-yl)cyclohexan-1-amine
SMILESCCC(CCCC[N+](=O)[O-])C1CCCC(N)C1
InChIInChI=1S/C13H26N2O2/c1-2-11(6-3-4-9-15(16)17)12-7-5-8-13(14)10-12/h11-13H,2-10,14H2,1H3
InChIKeyDHOAWJSUTANJNH-UHFFFAOYSA-N
XLogP2.98
TPSA69.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.36
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

3-(1-aminodecyl)cyclohexan-1-amine
CID 139824543
3-nitrocyclohexan-1-amine
CID 84648957
nonan-3-ylcyclopentane
CID 19893531
7-cyclohexylheptan-3-ylcyclohexane
CID 90866446
1-(3-aminocyclohexyl)propane-1-sulfonic acid
CID 22073446
(3R)-3-propan-2-ylcyclohexan-1-amine
CID 55289191
2-(3-aminocyclohexyl)-N-heptan-2-ylpropanamide
CID 106592721
1-hexan-3-yl-3-methylcyclohexane
CID 143887329
3-ethyl-N-(2-nitroethyl)cyclohexan-1-amine
CID 142945001
2-(3-aminocyclohexyl)-N-hexan-3-ylpropanamide
CID 106592741
1-N-heptan-2-ylcyclohexane-1,3-diamine
CID 79459220
3-butylsulfinylcyclohexan-1-amine
CID 64717770

Frequently Asked Questions

What is the IUPAC name of 3-(7-nitroheptan-3-yl)cyclohexan-1-amine?
The IUPAC name of 3-(7-nitroheptan-3-yl)cyclohexan-1-amine (CID 163516942) is 3-(7-nitroheptan-3-yl)cyclohexan-1-amine.
What is the SMILES notation for 3-(7-nitroheptan-3-yl)cyclohexan-1-amine?
The canonical SMILES for 3-(7-nitroheptan-3-yl)cyclohexan-1-amine is CCC(CCCC[N+](=O)[O-])C1CCCC(N)C1.
What is the InChIKey of 3-(7-nitroheptan-3-yl)cyclohexan-1-amine?
The InChIKey is DHOAWJSUTANJNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N2O2/c1-2-11(6-3-4-9-15(16)17)12-7-5-8-13(14)10-12/h11-13H,2-10,14H2,1H3.
What are the key properties of 3-(7-nitroheptan-3-yl)cyclohexan-1-amine?
3-(7-nitroheptan-3-yl)cyclohexan-1-amine has a molecular weight of 242.36 g/mol, XLogP of 2.98, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(7-nitroheptan-3-yl)cyclohexan-1-amine is sourced from PubChem (CID 163516942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).