N-[ethoxy-(5-methoxy-2-nitrophenoxy)phosphinothioyl]butan-1-amine

C13H21N2O5PS — CID 13234150

IUPACN-[ethoxy-(5-methoxy-2-nitrophenoxy)phosphinothioyl]butan-1-amine
SMILESCCCCNP(=S)(OCC)Oc1cc(OC)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H21N2O5PS/c1-4-6-9-14-21(22,19-5-2)20-13-10-11(18-3)7-8-12(13)15(16)17/h7-8,10H,4-6,9H2,1-3H3,(H,14,22)
InChIKeyMQFXUUDCELYWOV-UHFFFAOYSA-N
MW348.36 g/mol
LogP3.63
Rot. Bonds10

About N-[ethoxy-(5-methoxy-2-nitrophenoxy)phosphinothioyl]butan-1-amine

N-[ethoxy-(5-methoxy-2-nitrophenoxy)phosphinothioyl]butan-1-amine (PubChem CID 13234150) has the molecular formula C13H21N2O5PS and a molecular weight of 348.36 g/mol. Its IUPAC name is N-[ethoxy-(5-methoxy-2-nitrophenoxy)phosphinothioyl]butan-1-amine.

Molecular Properties

Compound NameN-[ethoxy-(5-methoxy-2-nitrophenoxy)phosphinothioyl]butan-1-amine
PubChem CID13234150
Molecular FormulaC13H21N2O5PS
Molecular Weight348.36 g/mol
Exact Mass348.09
IUPAC NameN-[ethoxy-(5-methoxy-2-nitrophenoxy)phosphinothioyl]butan-1-amine
SMILESCCCCNP(=S)(OCC)Oc1cc(OC)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H21N2O5PS/c1-4-6-9-14-21(22,19-5-2)20-13-10-11(18-3)7-8-12(13)15(16)17/h7-8,10H,4-6,9H2,1-3H3,(H,14,22)
InChIKeyMQFXUUDCELYWOV-UHFFFAOYSA-N
XLogP3.63
TPSA82.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.36
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

2-(2-bromoethoxy)-4-methoxy-1-nitrobenzene
CID 102702616
2-(cyclopropylmethoxy)-4-methoxy-1-nitrobenzene
CID 140975291
N-(3-butoxypropyl)-4-methoxy-2-nitroaniline
CID 115569626
3-(5-methoxy-2-nitrophenoxy)-2-(propylamino)propanoic acid
CID 102703592
ethane;2-ethyl-4-methoxy-1-nitrobenzene
CID 176687552
ethane;4-methoxy-1-nitro-2-prop-2-enoxybenzene
CID 143133344
4-methoxy-1-nitro-2-prop-2-ynoxybenzene
CID 102703166
2-(5-methoxy-2-nitrophenoxy)acetic acid
CID 91683018
4-(5-methoxy-2-nitrophenoxy)butanoic acid
CID 102702553
2-(5-methoxy-2-nitrophenoxy)ethanesulfonamide
CID 102703756
4-methoxy-2-(5-methoxy-2-nitrophenyl)-1-nitrobenzene
CID 12582438
N-[(2R)-heptan-2-yl]-2-(4-methoxy-2-nitrophenoxy)acetamide
CID 9338696

Frequently Asked Questions

What is the IUPAC name of N-[ethoxy-(5-methoxy-2-nitrophenoxy)phosphinothioyl]butan-1-amine?
The IUPAC name of N-[ethoxy-(5-methoxy-2-nitrophenoxy)phosphinothioyl]butan-1-amine (CID 13234150) is N-[ethoxy-(5-methoxy-2-nitrophenoxy)phosphinothioyl]butan-1-amine.
What is the SMILES notation for N-[ethoxy-(5-methoxy-2-nitrophenoxy)phosphinothioyl]butan-1-amine?
The canonical SMILES for N-[ethoxy-(5-methoxy-2-nitrophenoxy)phosphinothioyl]butan-1-amine is CCCCNP(=S)(OCC)Oc1cc(OC)ccc1[N+](=O)[O-].
What is the InChIKey of N-[ethoxy-(5-methoxy-2-nitrophenoxy)phosphinothioyl]butan-1-amine?
The InChIKey is MQFXUUDCELYWOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N2O5PS/c1-4-6-9-14-21(22,19-5-2)20-13-10-11(18-3)7-8-12(13)15(16)17/h7-8,10H,4-6,9H2,1-3H3,(H,14,22).
What are the key properties of N-[ethoxy-(5-methoxy-2-nitrophenoxy)phosphinothioyl]butan-1-amine?
N-[ethoxy-(5-methoxy-2-nitrophenoxy)phosphinothioyl]butan-1-amine has a molecular weight of 348.36 g/mol, XLogP of 3.63, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[ethoxy-(5-methoxy-2-nitrophenoxy)phosphinothioyl]butan-1-amine is sourced from PubChem (CID 13234150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).