N-[(5-nitrobenzotriazol-1-yl)methyl]-N-octyloctan-1-amine

C23H39N5O2 — CID 134294811

IUPACN-[(5-nitrobenzotriazol-1-yl)methyl]-N-octyloctan-1-amine
SMILESCCCCCCCCN(CCCCCCCC)Cn1nnc2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C23H39N5O2/c1-3-5-7-9-11-13-17-26(18-14-12-10-8-6-4-2)20-27-23-16-15-21(28(29)30)19-22(23)24-25-27/h15-16,19H,3-14,17-18,20H2,1-2H3
InChIKeyKPXGISLZTMFAPH-UHFFFAOYSA-N
MW417.60 g/mol
LogP6.32
Rot. Bonds17

About N-[(5-nitrobenzotriazol-1-yl)methyl]-N-octyloctan-1-amine

N-[(5-nitrobenzotriazol-1-yl)methyl]-N-octyloctan-1-amine (PubChem CID 134294811) has the molecular formula C23H39N5O2 and a molecular weight of 417.60 g/mol. Its IUPAC name is N-[(5-nitrobenzotriazol-1-yl)methyl]-N-octyloctan-1-amine.

Molecular Properties

Compound NameN-[(5-nitrobenzotriazol-1-yl)methyl]-N-octyloctan-1-amine
PubChem CID134294811
Molecular FormulaC23H39N5O2
Molecular Weight417.60 g/mol
Exact Mass417.31
IUPAC NameN-[(5-nitrobenzotriazol-1-yl)methyl]-N-octyloctan-1-amine
SMILESCCCCCCCCN(CCCCCCCC)Cn1nnc2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C23H39N5O2/c1-3-5-7-9-11-13-17-26(18-14-12-10-8-6-4-2)20-27-23-16-15-21(28(29)30)19-22(23)24-25-27/h15-16,19H,3-14,17-18,20H2,1-2H3
InChIKeyKPXGISLZTMFAPH-UHFFFAOYSA-N
XLogP6.32
TPSA77.09 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.60
LogP ≤ 56.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-[[1-[(dioctylamino)methyl]triazolo[4,5-f]benzotriazol-7-yl]methyl]-N-octyloctan-1-amine
CID 3491593
N-[(6-nitrobenzimidazol-1-yl)methyl]-N-octyloctan-1-amine
CID 134294693
N-(benzotriazol-1-ylmethyl)-N-butyl-3-nitroaniline
CID 4667559
N-octyl-N-[[6-(trifluoromethyl)benzotriazol-1-yl]methyl]octan-1-amine
CID 134298706
5-nitro-1-prop-2-ynylbenzotriazole
CID 134113368
N-hexyl-N-[4-(4-nitrophenyl)butyl]hexan-1-amine
CID 12923057
1-(5-methylbenzotriazol-1-yl)-N,N-bis[(5-methylbenzotriazol-1-yl)methyl]methanamine
CID 4311938
1-(chloromethyl)-6-nitrobenzotriazole
CID 134294818
N-hexyl-N-methyl-4-nitroaniline
CID 10799823
N-decyl-N-(2-hydroxy-4-nitrophenyl)acetamide
CID 165349673
N-dodecyl-N-heptyldodecan-1-amine;nitric acid
CID 175333869
2-[2-(benzotriazol-1-ylmethyl)-5-nitrobenzimidazol-1-yl]ethyl-trimethylazanium
CID 6481610

Frequently Asked Questions

What is the IUPAC name of N-[(5-nitrobenzotriazol-1-yl)methyl]-N-octyloctan-1-amine?
The IUPAC name of N-[(5-nitrobenzotriazol-1-yl)methyl]-N-octyloctan-1-amine (CID 134294811) is N-[(5-nitrobenzotriazol-1-yl)methyl]-N-octyloctan-1-amine.
What is the SMILES notation for N-[(5-nitrobenzotriazol-1-yl)methyl]-N-octyloctan-1-amine?
The canonical SMILES for N-[(5-nitrobenzotriazol-1-yl)methyl]-N-octyloctan-1-amine is CCCCCCCCN(CCCCCCCC)Cn1nnc2cc([N+](=O)[O-])ccc21.
What is the InChIKey of N-[(5-nitrobenzotriazol-1-yl)methyl]-N-octyloctan-1-amine?
The InChIKey is KPXGISLZTMFAPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H39N5O2/c1-3-5-7-9-11-13-17-26(18-14-12-10-8-6-4-2)20-27-23-16-15-21(28(29)30)19-22(23)24-25-27/h15-16,19H,3-14,17-18,20H2,1-2H3.
What are the key properties of N-[(5-nitrobenzotriazol-1-yl)methyl]-N-octyloctan-1-amine?
N-[(5-nitrobenzotriazol-1-yl)methyl]-N-octyloctan-1-amine has a molecular weight of 417.60 g/mol, XLogP of 6.32, 17 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-nitrobenzotriazol-1-yl)methyl]-N-octyloctan-1-amine is sourced from PubChem (CID 134294811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).