N-[3-(furan-3-yl)propoxy-(2-isocyanoethoxy)phosphanyl]-N-propan-2-ylpropan-2-amine

C16H27N2O3P — CID 20726650

IUPACN-[3-(furan-3-yl)propoxy-(2-isocyanoethoxy)phosphanyl]-N-propan-2-ylpropan-2-amine
SMILES[C-]#[N+]CCOP(OCCCc1ccoc1)N(C(C)C)C(C)C
InChIInChI=1S/C16H27N2O3P/c1-14(2)18(15(3)4)22(21-12-9-17-5)20-10-6-7-16-8-11-19-13-16/h8,11,13-15H,6-7,9-10,12H2,1-4H3
InChIKeyUNQIVHBKCOGMFW-UHFFFAOYSA-N
MW326.38 g/mol
LogP4.51
Rot. Bonds11

About N-[3-(furan-3-yl)propoxy-(2-isocyanoethoxy)phosphanyl]-N-propan-2-ylpropan-2-amine

N-[3-(furan-3-yl)propoxy-(2-isocyanoethoxy)phosphanyl]-N-propan-2-ylpropan-2-amine (PubChem CID 20726650) has the molecular formula C16H27N2O3P and a molecular weight of 326.38 g/mol. Its IUPAC name is N-[3-(furan-3-yl)propoxy-(2-isocyanoethoxy)phosphanyl]-N-propan-2-ylpropan-2-amine.

Molecular Properties

Compound NameN-[3-(furan-3-yl)propoxy-(2-isocyanoethoxy)phosphanyl]-N-propan-2-ylpropan-2-amine
PubChem CID20726650
Molecular FormulaC16H27N2O3P
Molecular Weight326.38 g/mol
Exact Mass326.18
IUPAC NameN-[3-(furan-3-yl)propoxy-(2-isocyanoethoxy)phosphanyl]-N-propan-2-ylpropan-2-amine
SMILES[C-]#[N+]CCOP(OCCCc1ccoc1)N(C(C)C)C(C)C
InChIInChI=1S/C16H27N2O3P/c1-14(2)18(15(3)4)22(21-12-9-17-5)20-10-6-7-16-8-11-19-13-16/h8,11,13-15H,6-7,9-10,12H2,1-4H3
InChIKeyUNQIVHBKCOGMFW-UHFFFAOYSA-N
XLogP4.51
TPSA39.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.38
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

N-[methoxy(5-phenylpentoxy)phosphanyl]-N-propan-2-ylpropan-2-amine
CID 59518292
N-[isocyanomethoxy-[5-[2-(4-methyl-2-pyridinyl)-4-pyridinyl]pentoxy]phosphanyl]-N-propan-2-ylpropan-2-amine;bis(2-pyridin-2-ylpyridine);ruthenium
CID 59639264
3-undecylfuran
CID 13123134
3-octylfuran
CID 12700162
1-[(3R,4R,5R)-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-5-ethyl-3-fluoro-5-methyloxolan-2-yl]pyrimidine-2,4-dione
CID 159009901
3-(3-chlorobutyl)furan
CID 64514685
1-[(2R,3R,4R,5R)-5-(deuteriomethyl)-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-3-(3-hydroxypropoxy)oxolan-2-yl]-5-methylpyrimidine-2,4-dione;tritiooxymethane
CID 161184904
1-[(2R,5S)-5-[(E)-1-dimethoxyphosphorylethylideneamino]-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-3-methoxyoxolan-2-yl]pyrimidine-2,4-dione
CID 177266845
6-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-N-methylhexan-1-amine;N-[2-isocyanoethoxy(2-methoxyethoxy)phosphanyl]-N-propan-2-ylpropan-2-amine;N-[2-isocyanoethoxy-[(3-methoxy-5-methyloxolan-2-yl)methoxy]phosphanyl]-N-propan-2-ylpropan-2-amine
CID 159219369
N-[2-isocyanoethoxy-[[(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl]oxy]phosphanyl]-N-propan-2-ylpropan-2-amine
CID 140742732
(3S,4S)-3-(deuteriooxymethyl)-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-1-[4-[(4-methylsulfanylphenyl)diazenyl]phenyl]pentan-1-one
CID 58436218
1-[(2R,3R,4S,5S)-5-[(1S)-1-dimethylphosphorylethyl]-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-3-(2-methoxyethoxy)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 158698712

Frequently Asked Questions

What is the IUPAC name of N-[3-(furan-3-yl)propoxy-(2-isocyanoethoxy)phosphanyl]-N-propan-2-ylpropan-2-amine?
The IUPAC name of N-[3-(furan-3-yl)propoxy-(2-isocyanoethoxy)phosphanyl]-N-propan-2-ylpropan-2-amine (CID 20726650) is N-[3-(furan-3-yl)propoxy-(2-isocyanoethoxy)phosphanyl]-N-propan-2-ylpropan-2-amine.
What is the SMILES notation for N-[3-(furan-3-yl)propoxy-(2-isocyanoethoxy)phosphanyl]-N-propan-2-ylpropan-2-amine?
The canonical SMILES for N-[3-(furan-3-yl)propoxy-(2-isocyanoethoxy)phosphanyl]-N-propan-2-ylpropan-2-amine is [C-]#[N+]CCOP(OCCCc1ccoc1)N(C(C)C)C(C)C.
What is the InChIKey of N-[3-(furan-3-yl)propoxy-(2-isocyanoethoxy)phosphanyl]-N-propan-2-ylpropan-2-amine?
The InChIKey is UNQIVHBKCOGMFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N2O3P/c1-14(2)18(15(3)4)22(21-12-9-17-5)20-10-6-7-16-8-11-19-13-16/h8,11,13-15H,6-7,9-10,12H2,1-4H3.
What are the key properties of N-[3-(furan-3-yl)propoxy-(2-isocyanoethoxy)phosphanyl]-N-propan-2-ylpropan-2-amine?
N-[3-(furan-3-yl)propoxy-(2-isocyanoethoxy)phosphanyl]-N-propan-2-ylpropan-2-amine has a molecular weight of 326.38 g/mol, XLogP of 4.51, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(furan-3-yl)propoxy-(2-isocyanoethoxy)phosphanyl]-N-propan-2-ylpropan-2-amine is sourced from PubChem (CID 20726650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).