2-butoxy-N,N-bis[2-(2-nitrophenoxy)ethyl]ethanamine

C22H29N3O7 — CID 10789581

IUPAC2-butoxy-N,N-bis[2-(2-nitrophenoxy)ethyl]ethanamine
SMILESCCCCOCCN(CCOc1ccccc1[N+](=O)[O-])CCOc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C22H29N3O7/c1-2-3-15-30-16-12-23(13-17-31-21-10-6-4-8-19(21)24(26)27)14-18-32-22-11-7-5-9-20(22)25(28)29/h4-11H,2-3,12-18H2,1H3
InChIKeyZNCUAKYKBYGPBA-UHFFFAOYSA-N
MW447.49 g/mol
LogP4.08
Rot. Bonds16

About 2-butoxy-N,N-bis[2-(2-nitrophenoxy)ethyl]ethanamine

2-butoxy-N,N-bis[2-(2-nitrophenoxy)ethyl]ethanamine (PubChem CID 10789581) has the molecular formula C22H29N3O7 and a molecular weight of 447.49 g/mol. Its IUPAC name is 2-butoxy-N,N-bis[2-(2-nitrophenoxy)ethyl]ethanamine.

Molecular Properties

Compound Name2-butoxy-N,N-bis[2-(2-nitrophenoxy)ethyl]ethanamine
PubChem CID10789581
Molecular FormulaC22H29N3O7
Molecular Weight447.49 g/mol
Exact Mass447.20
IUPAC Name2-butoxy-N,N-bis[2-(2-nitrophenoxy)ethyl]ethanamine
SMILESCCCCOCCN(CCOc1ccccc1[N+](=O)[O-])CCOc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C22H29N3O7/c1-2-3-15-30-16-12-23(13-17-31-21-10-6-4-8-19(21)24(26)27)14-18-32-22-11-7-5-9-20(22)25(28)29/h4-11H,2-3,12-18H2,1H3
InChIKeyZNCUAKYKBYGPBA-UHFFFAOYSA-N
XLogP4.08
TPSA117.21 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.49
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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'}

Analyze 2-butoxy-N,N-bis[2-(2-nitrophenoxy)ethyl]ethanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[ethyl-[2-(2-nitrophenoxy)ethyl]amino]ethanol
CID 60509442
1-nitro-2-[2-[2-(2-nitrophenoxy)ethoxy]ethoxy]benzene
CID 2748735
1-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]-2-nitrobenzene
CID 15105139
1-[2-[2-(2-ethoxyphenoxy)ethoxy]ethoxy]-2-nitrobenzene
CID 2283926
1-(2-ethoxyethoxy)-2-nitrobenzene
CID 23347822
1-[4-(4-ethoxyphenoxy)butoxy]-2-nitrobenzene
CID 2899468
1-(dibutylamino)-3-(2-nitrophenoxy)propan-2-ol;hydrochloride
CID 2915319
3-(2-nitrophenoxy)propan-1-ol
CID 18791292
trimethyl-[3-(2-nitrophenoxy)propyl]azanium
CID 57430028
2-[2-[2-(2-nitrophenoxy)ethoxy]ethoxy]aniline
CID 21205906
2-[2-(2-nitrophenoxy)ethoxy]ethyl hypochlorite
CID 163874008
N,N-diethyl-4-(2-nitrophenoxy)butanamide
CID 84556302

Frequently Asked Questions

What is the IUPAC name of 2-butoxy-N,N-bis[2-(2-nitrophenoxy)ethyl]ethanamine?
The IUPAC name of 2-butoxy-N,N-bis[2-(2-nitrophenoxy)ethyl]ethanamine (CID 10789581) is 2-butoxy-N,N-bis[2-(2-nitrophenoxy)ethyl]ethanamine.
What is the SMILES notation for 2-butoxy-N,N-bis[2-(2-nitrophenoxy)ethyl]ethanamine?
The canonical SMILES for 2-butoxy-N,N-bis[2-(2-nitrophenoxy)ethyl]ethanamine is CCCCOCCN(CCOc1ccccc1[N+](=O)[O-])CCOc1ccccc1[N+](=O)[O-].
What is the InChIKey of 2-butoxy-N,N-bis[2-(2-nitrophenoxy)ethyl]ethanamine?
The InChIKey is ZNCUAKYKBYGPBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O7/c1-2-3-15-30-16-12-23(13-17-31-21-10-6-4-8-19(21)24(26)27)14-18-32-22-11-7-5-9-20(22)25(28)29/h4-11H,2-3,12-18H2,1H3.
What are the key properties of 2-butoxy-N,N-bis[2-(2-nitrophenoxy)ethyl]ethanamine?
2-butoxy-N,N-bis[2-(2-nitrophenoxy)ethyl]ethanamine has a molecular weight of 447.49 g/mol, XLogP of 4.08, 16 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butoxy-N,N-bis[2-(2-nitrophenoxy)ethyl]ethanamine is sourced from PubChem (CID 10789581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).