N-[2-[3-isocyanato-5-[2-[methyl(propyl)amino]ethoxy]phenoxy]ethyl]-N-methylpropan-1-amine

C19H31N3O3 — CID 58108882

IUPACN-[2-[3-isocyanato-5-[2-[methyl(propyl)amino]ethoxy]phenoxy]ethyl]-N-methylpropan-1-amine
SMILESCCCN(C)CCOc1cc(N=C=O)cc(OCCN(C)CCC)c1
InChIInChI=1S/C19H31N3O3/c1-5-7-21(3)9-11-24-18-13-17(20-16-23)14-19(15-18)25-12-10-22(4)8-6-2/h13-15H,5-12H2,1-4H3
InChIKeyWSVZRMIHSYNMIM-UHFFFAOYSA-N
MW349.48 g/mol
LogP3.10
Rot. Bonds13

About N-[2-[3-isocyanato-5-[2-[methyl(propyl)amino]ethoxy]phenoxy]ethyl]-N-methylpropan-1-amine

N-[2-[3-isocyanato-5-[2-[methyl(propyl)amino]ethoxy]phenoxy]ethyl]-N-methylpropan-1-amine (PubChem CID 58108882) has the molecular formula C19H31N3O3 and a molecular weight of 349.48 g/mol. Its IUPAC name is N-[2-[3-isocyanato-5-[2-[methyl(propyl)amino]ethoxy]phenoxy]ethyl]-N-methylpropan-1-amine.

Molecular Properties

Compound NameN-[2-[3-isocyanato-5-[2-[methyl(propyl)amino]ethoxy]phenoxy]ethyl]-N-methylpropan-1-amine
PubChem CID58108882
Molecular FormulaC19H31N3O3
Molecular Weight349.48 g/mol
Exact Mass349.24
IUPAC NameN-[2-[3-isocyanato-5-[2-[methyl(propyl)amino]ethoxy]phenoxy]ethyl]-N-methylpropan-1-amine
SMILESCCCN(C)CCOc1cc(N=C=O)cc(OCCN(C)CCC)c1
InChIInChI=1S/C19H31N3O3/c1-5-7-21(3)9-11-24-18-13-17(20-16-23)14-19(15-18)25-12-10-22(4)8-6-2/h13-15H,5-12H2,1-4H3
InChIKeyWSVZRMIHSYNMIM-UHFFFAOYSA-N
XLogP3.10
TPSA54.37 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.48
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-[3-isocyanato-5-[2-[methyl(propyl)amino]ethoxy]phenoxy]ethyl]-N-methylpropan-1-amine?
The IUPAC name of N-[2-[3-isocyanato-5-[2-[methyl(propyl)amino]ethoxy]phenoxy]ethyl]-N-methylpropan-1-amine (CID 58108882) is N-[2-[3-isocyanato-5-[2-[methyl(propyl)amino]ethoxy]phenoxy]ethyl]-N-methylpropan-1-amine.
What is the SMILES notation for N-[2-[3-isocyanato-5-[2-[methyl(propyl)amino]ethoxy]phenoxy]ethyl]-N-methylpropan-1-amine?
The canonical SMILES for N-[2-[3-isocyanato-5-[2-[methyl(propyl)amino]ethoxy]phenoxy]ethyl]-N-methylpropan-1-amine is CCCN(C)CCOc1cc(N=C=O)cc(OCCN(C)CCC)c1.
What is the InChIKey of N-[2-[3-isocyanato-5-[2-[methyl(propyl)amino]ethoxy]phenoxy]ethyl]-N-methylpropan-1-amine?
The InChIKey is WSVZRMIHSYNMIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N3O3/c1-5-7-21(3)9-11-24-18-13-17(20-16-23)14-19(15-18)25-12-10-22(4)8-6-2/h13-15H,5-12H2,1-4H3.
What are the key properties of N-[2-[3-isocyanato-5-[2-[methyl(propyl)amino]ethoxy]phenoxy]ethyl]-N-methylpropan-1-amine?
N-[2-[3-isocyanato-5-[2-[methyl(propyl)amino]ethoxy]phenoxy]ethyl]-N-methylpropan-1-amine has a molecular weight of 349.48 g/mol, XLogP of 3.10, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-isocyanato-5-[2-[methyl(propyl)amino]ethoxy]phenoxy]ethyl]-N-methylpropan-1-amine is sourced from PubChem (CID 58108882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).