[1-amino-3-[4-[2-ethoxyethyl(hydroxymethyl)amino]anilino]propan-2-yl] nitrite

C14H24N4O4 — CID 167055344

IUPAC[1-amino-3-[4-[2-ethoxyethyl(hydroxymethyl)amino]anilino]propan-2-yl] nitrite
SMILESCCOCCN(CO)c1ccc(NCC(CN)ON=O)cc1
InChIInChI=1S/C14H24N4O4/c1-2-21-8-7-18(11-19)13-5-3-12(4-6-13)16-10-14(9-15)22-17-20/h3-6,14,16,19H,2,7-11,15H2,1H3
InChIKeySFVARCWOOAFBDC-UHFFFAOYSA-N
MW312.37 g/mol
LogP0.92
Rot. Bonds12

About [1-amino-3-[4-[2-ethoxyethyl(hydroxymethyl)amino]anilino]propan-2-yl] nitrite

[1-amino-3-[4-[2-ethoxyethyl(hydroxymethyl)amino]anilino]propan-2-yl] nitrite (PubChem CID 167055344) has the molecular formula C14H24N4O4 and a molecular weight of 312.37 g/mol. Its IUPAC name is [1-amino-3-[4-[2-ethoxyethyl(hydroxymethyl)amino]anilino]propan-2-yl] nitrite.

Molecular Properties

Compound Name[1-amino-3-[4-[2-ethoxyethyl(hydroxymethyl)amino]anilino]propan-2-yl] nitrite
PubChem CID167055344
Molecular FormulaC14H24N4O4
Molecular Weight312.37 g/mol
Exact Mass312.18
IUPAC Name[1-amino-3-[4-[2-ethoxyethyl(hydroxymethyl)amino]anilino]propan-2-yl] nitrite
SMILESCCOCCN(CO)c1ccc(NCC(CN)ON=O)cc1
InChIInChI=1S/C14H24N4O4/c1-2-21-8-7-18(11-19)13-5-3-12(4-6-13)16-10-14(9-15)22-17-20/h3-6,14,16,19H,2,7-11,15H2,1H3
InChIKeySFVARCWOOAFBDC-UHFFFAOYSA-N
XLogP0.92
TPSA109.41 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 50.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-amino-3-[4-[2-ethoxyethyl(hydroxymethyl)amino]anilino]propan-2-yl] nitrite?
The IUPAC name of [1-amino-3-[4-[2-ethoxyethyl(hydroxymethyl)amino]anilino]propan-2-yl] nitrite (CID 167055344) is [1-amino-3-[4-[2-ethoxyethyl(hydroxymethyl)amino]anilino]propan-2-yl] nitrite.
What is the SMILES notation for [1-amino-3-[4-[2-ethoxyethyl(hydroxymethyl)amino]anilino]propan-2-yl] nitrite?
The canonical SMILES for [1-amino-3-[4-[2-ethoxyethyl(hydroxymethyl)amino]anilino]propan-2-yl] nitrite is CCOCCN(CO)c1ccc(NCC(CN)ON=O)cc1.
What is the InChIKey of [1-amino-3-[4-[2-ethoxyethyl(hydroxymethyl)amino]anilino]propan-2-yl] nitrite?
The InChIKey is SFVARCWOOAFBDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N4O4/c1-2-21-8-7-18(11-19)13-5-3-12(4-6-13)16-10-14(9-15)22-17-20/h3-6,14,16,19H,2,7-11,15H2,1H3.
What are the key properties of [1-amino-3-[4-[2-ethoxyethyl(hydroxymethyl)amino]anilino]propan-2-yl] nitrite?
[1-amino-3-[4-[2-ethoxyethyl(hydroxymethyl)amino]anilino]propan-2-yl] nitrite has a molecular weight of 312.37 g/mol, XLogP of 0.92, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-amino-3-[4-[2-ethoxyethyl(hydroxymethyl)amino]anilino]propan-2-yl] nitrite is sourced from PubChem (CID 167055344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).