N-[2-[4-isocyanato-3-[2-[methyl(propyl)amino]ethoxy]phenoxy]ethyl]-N-methylpropan-1-amine

C19H31N3O3 — CID 58108723

IUPACN-[2-[4-isocyanato-3-[2-[methyl(propyl)amino]ethoxy]phenoxy]ethyl]-N-methylpropan-1-amine
SMILESCCCN(C)CCOc1ccc(N=C=O)c(OCCN(C)CCC)c1
InChIInChI=1S/C19H31N3O3/c1-5-9-21(3)11-13-24-17-7-8-18(20-16-23)19(15-17)25-14-12-22(4)10-6-2/h7-8,15H,5-6,9-14H2,1-4H3
InChIKeyROTBYFBOUCMBEC-UHFFFAOYSA-N
MW349.48 g/mol
LogP3.10
Rot. Bonds13

About N-[2-[4-isocyanato-3-[2-[methyl(propyl)amino]ethoxy]phenoxy]ethyl]-N-methylpropan-1-amine

N-[2-[4-isocyanato-3-[2-[methyl(propyl)amino]ethoxy]phenoxy]ethyl]-N-methylpropan-1-amine (PubChem CID 58108723) has the molecular formula C19H31N3O3 and a molecular weight of 349.48 g/mol. Its IUPAC name is N-[2-[4-isocyanato-3-[2-[methyl(propyl)amino]ethoxy]phenoxy]ethyl]-N-methylpropan-1-amine.

Molecular Properties

Compound NameN-[2-[4-isocyanato-3-[2-[methyl(propyl)amino]ethoxy]phenoxy]ethyl]-N-methylpropan-1-amine
PubChem CID58108723
Molecular FormulaC19H31N3O3
Molecular Weight349.48 g/mol
Exact Mass349.24
IUPAC NameN-[2-[4-isocyanato-3-[2-[methyl(propyl)amino]ethoxy]phenoxy]ethyl]-N-methylpropan-1-amine
SMILESCCCN(C)CCOc1ccc(N=C=O)c(OCCN(C)CCC)c1
InChIInChI=1S/C19H31N3O3/c1-5-9-21(3)11-13-24-17-7-8-18(20-16-23)19(15-17)25-14-12-22(4)10-6-2/h7-8,15H,5-6,9-14H2,1-4H3
InChIKeyROTBYFBOUCMBEC-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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Related Compounds

N-[2-[3-isocyanato-5-[2-[methyl(propyl)amino]ethoxy]phenoxy]ethyl]-N-methylpropan-1-amine
CID 58108882
(2,4-dibutoxyphenyl)iminoazanium
CID 59821708
4-[2-[methyl(propyl)amino]ethoxy]aniline
CID 43270784
N-methyl-N-[2-[3-(methylaminomethyl)phenoxy]ethyl]propan-1-amine
CID 62416994
4-[2-[methyl(propyl)amino]ethoxy]benzenecarbothioamide
CID 43290676
N-methyl-N-(2-pyridin-3-yloxyethyl)propan-1-amine
CID 10821654
N-[[3-[2-[methyl(propyl)amino]ethoxy]phenyl]methyl]propan-1-amine
CID 55074388
2-[4-[2-[methyl(propyl)amino]ethoxy]phenyl]ethanethioamide
CID 43290677
2-[3-(dimethylamino)propoxy]-4-propoxybenzoic acid
CID 114525459
2-[3-(dimethylamino)propoxy]-4-propoxybenzaldehyde
CID 114525440
4-[3-(dimethylamino)propoxy]-2-propoxyaniline
CID 63678219
4-[3-[methyl(propyl)amino]propoxy]benzoic acid
CID 63069119

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-isocyanato-3-[2-[methyl(propyl)amino]ethoxy]phenoxy]ethyl]-N-methylpropan-1-amine?
The IUPAC name of N-[2-[4-isocyanato-3-[2-[methyl(propyl)amino]ethoxy]phenoxy]ethyl]-N-methylpropan-1-amine (CID 58108723) is N-[2-[4-isocyanato-3-[2-[methyl(propyl)amino]ethoxy]phenoxy]ethyl]-N-methylpropan-1-amine.
What is the SMILES notation for N-[2-[4-isocyanato-3-[2-[methyl(propyl)amino]ethoxy]phenoxy]ethyl]-N-methylpropan-1-amine?
The canonical SMILES for N-[2-[4-isocyanato-3-[2-[methyl(propyl)amino]ethoxy]phenoxy]ethyl]-N-methylpropan-1-amine is CCCN(C)CCOc1ccc(N=C=O)c(OCCN(C)CCC)c1.
What is the InChIKey of N-[2-[4-isocyanato-3-[2-[methyl(propyl)amino]ethoxy]phenoxy]ethyl]-N-methylpropan-1-amine?
The InChIKey is ROTBYFBOUCMBEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N3O3/c1-5-9-21(3)11-13-24-17-7-8-18(20-16-23)19(15-17)25-14-12-22(4)10-6-2/h7-8,15H,5-6,9-14H2,1-4H3.
What are the key properties of N-[2-[4-isocyanato-3-[2-[methyl(propyl)amino]ethoxy]phenoxy]ethyl]-N-methylpropan-1-amine?
N-[2-[4-isocyanato-3-[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-[4-isocyanato-3-[2-[methyl(propyl)amino]ethoxy]phenoxy]ethyl]-N-methylpropan-1-amine is sourced from PubChem (CID 58108723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).