2-nitrophenol;octadecan-1-amine

C24H44N2O3 — CID 86091351

IUPAC2-nitrophenol;octadecan-1-amine
SMILESCCCCCCCCCCCCCCCCCCN.O=[N+]([O-])c1ccccc1O
InChIInChI=1S/C18H39N.C6H5NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19;8-6-4-2-1-3-5(6)7(9)10/h2-19H2,1H3;1-4,8H
InChIKeyQDDSFTDCWCIVDS-UHFFFAOYSA-N
MW408.63 g/mol
LogP7.51
Rot. Bonds17

About 2-nitrophenol;octadecan-1-amine

2-nitrophenol;octadecan-1-amine (PubChem CID 86091351) has the molecular formula C24H44N2O3 and a molecular weight of 408.63 g/mol. Its IUPAC name is 2-nitrophenol;octadecan-1-amine.

Molecular Properties

Compound Name2-nitrophenol;octadecan-1-amine
PubChem CID86091351
Molecular FormulaC24H44N2O3
Molecular Weight408.63 g/mol
Exact Mass408.34
IUPAC Name2-nitrophenol;octadecan-1-amine
SMILESCCCCCCCCCCCCCCCCCCN.O=[N+]([O-])c1ccccc1O
InChIInChI=1S/C18H39N.C6H5NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19;8-6-4-2-1-3-5(6)7(9)10/h2-19H2,1H3;1-4,8H
InChIKeyQDDSFTDCWCIVDS-UHFFFAOYSA-N
XLogP7.51
TPSA89.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.63
LogP ≤ 57.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

tris(nitric acid);tris(octan-1-amine)
CID 173444772
methanol;2-nitrophenol
CID 157303764
hexan-1-amine;2-nitro-7-oxabicyclo[4.1.0]hepta-1,3,5-triene
CID 21467392
disodium;hydride;2-nitrophenol
CID 174745512
hexadecan-1-amine;phenol
CID 175347138
formamide;2-nitrophenol
CID 20538790
2-nitro-4-octadecylphenol
CID 19847264
4-(2-nitrophenyl)butan-1-amine;hydrochloride
CID 11322189
11-(2-nitrophenoxy)undecan-1-amine
CID 25180908
3-(2-nitrophenyl)propan-1-amine
CID 15715793
2-nitro-N,N-dioctylaniline
CID 138786720
N,N-diheptyl-2-nitroaniline
CID 139722585

Frequently Asked Questions

What is the IUPAC name of 2-nitrophenol;octadecan-1-amine?
The IUPAC name of 2-nitrophenol;octadecan-1-amine (CID 86091351) is 2-nitrophenol;octadecan-1-amine.
What is the SMILES notation for 2-nitrophenol;octadecan-1-amine?
The canonical SMILES for 2-nitrophenol;octadecan-1-amine is CCCCCCCCCCCCCCCCCCN.O=[N+]([O-])c1ccccc1O.
What is the InChIKey of 2-nitrophenol;octadecan-1-amine?
The InChIKey is QDDSFTDCWCIVDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H39N.C6H5NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19;8-6-4-2-1-3-5(6)7(9)10/h2-19H2,1H3;1-4,8H.
What are the key properties of 2-nitrophenol;octadecan-1-amine?
2-nitrophenol;octadecan-1-amine has a molecular weight of 408.63 g/mol, XLogP of 7.51, 17 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitrophenol;octadecan-1-amine is sourced from PubChem (CID 86091351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).