4-(3,3-dimethoxypropylphosphanyl)-2-[2-(3,3-dimethoxypropylphosphanyl)ethyl]-2-methoxybutan-1-amine

C17H39NO5P2 — CID 56974933

IUPAC4-(3,3-dimethoxypropylphosphanyl)-2-[2-(3,3-dimethoxypropylphosphanyl)ethyl]-2-methoxybutan-1-amine
SMILESCOC(CCPCCC(CN)(CCPCCC(OC)OC)OC)OC
InChIInChI=1S/C17H39NO5P2/c1-19-15(20-2)6-10-24-12-8-17(14-18,23-5)9-13-25-11-7-16(21-3)22-4/h15-16,24-25H,6-14,18H2,1-5H3
InChIKeyKRLXFYKCSUHFBW-UHFFFAOYSA-N
MW399.45 g/mol
LogP2.49
Rot. Bonds18

About 4-(3,3-dimethoxypropylphosphanyl)-2-[2-(3,3-dimethoxypropylphosphanyl)ethyl]-2-methoxybutan-1-amine

4-(3,3-dimethoxypropylphosphanyl)-2-[2-(3,3-dimethoxypropylphosphanyl)ethyl]-2-methoxybutan-1-amine (PubChem CID 56974933) has the molecular formula C17H39NO5P2 and a molecular weight of 399.45 g/mol. Its IUPAC name is 4-(3,3-dimethoxypropylphosphanyl)-2-[2-(3,3-dimethoxypropylphosphanyl)ethyl]-2-methoxybutan-1-amine.

Molecular Properties

Compound Name4-(3,3-dimethoxypropylphosphanyl)-2-[2-(3,3-dimethoxypropylphosphanyl)ethyl]-2-methoxybutan-1-amine
PubChem CID56974933
Molecular FormulaC17H39NO5P2
Molecular Weight399.45 g/mol
Exact Mass399.23
IUPAC Name4-(3,3-dimethoxypropylphosphanyl)-2-[2-(3,3-dimethoxypropylphosphanyl)ethyl]-2-methoxybutan-1-amine
SMILESCOC(CCPCCC(CN)(CCPCCC(OC)OC)OC)OC
InChIInChI=1S/C17H39NO5P2/c1-19-15(20-2)6-10-24-12-8-17(14-18,23-5)9-13-25-11-7-16(21-3)22-4/h15-16,24-25H,6-14,18H2,1-5H3
InChIKeyKRLXFYKCSUHFBW-UHFFFAOYSA-N
XLogP2.49
TPSA72.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.45
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

4-(3,3-Diethoxypropylphosphanyl)-2-[2-(3,3-diethoxypropylphosphanyl)ethyl]-2-methoxybutan-1-amine
CID 87357376
4-(3,3-Dimethoxypropylphosphanyl)-2-[2-(3,3-dimethoxypropylphosphanyl)ethyl]butan-1-amine
CID 57034476
5-(3,3-Dimethoxypropylphosphanyl)-3-[2-(3,3-dimethoxypropylphosphanyl)ethyl]pentan-1-amine
CID 57063234
4-(2,2-Diethoxyethylphosphanyl)-2-[2-(2,2-diethoxyethylphosphanyl)ethyl]-2-propan-2-yloxybutan-1-amine
CID 87357049
4-(3,3-Dipropoxypropylphosphanyl)-2-[2-(3,3-dipropoxypropylphosphanyl)ethyl]-2-ethoxybutan-1-amine
CID 87357203
5-[2,2-Di(propan-2-yloxy)ethylphosphanyl]-3-[2-[2,2-di(propan-2-yloxy)ethylphosphanyl]ethyl]-3-propoxypentan-1-amine
CID 87357326
5-(2,2-Dipropoxyethylphosphanyl)-3-[2-(2,2-dipropoxyethylphosphanyl)ethyl]-3-ethoxypentan-1-amine
CID 87357372
4-(3,3-Dimethoxypropylphosphanyl)-2-[2-(3,3-dimethoxypropylphosphanyl)ethyl]-2-propan-2-yloxybutan-1-amine
CID 87357385
5-[2,2-Di(propan-2-yloxy)ethylphosphanyl]-3-[2-[2,2-di(propan-2-yloxy)ethylphosphanyl]ethyl]-3-ethoxypentan-1-amine
CID 87357387
5-(2,2-Dimethoxyethylphosphanyl)-3-[2-(2,2-dimethoxyethylphosphanyl)ethyl]-3-propan-2-yloxypentan-1-amine
CID 87357444
4-(2,2-Dimethoxyethylphosphanyl)-2-[2-(2,2-dimethoxyethylphosphanyl)ethyl]-2-ethoxybutan-1-amine
CID 87357459
4-(2,2-Dipropoxyethylphosphanyl)-2-[2-(2,2-dipropoxyethylphosphanyl)ethyl]-2-ethoxybutan-1-amine
CID 87357462

Frequently Asked Questions

What is the IUPAC name of 4-(3,3-dimethoxypropylphosphanyl)-2-[2-(3,3-dimethoxypropylphosphanyl)ethyl]-2-methoxybutan-1-amine?
The IUPAC name of 4-(3,3-dimethoxypropylphosphanyl)-2-[2-(3,3-dimethoxypropylphosphanyl)ethyl]-2-methoxybutan-1-amine (CID 56974933) is 4-(3,3-dimethoxypropylphosphanyl)-2-[2-(3,3-dimethoxypropylphosphanyl)ethyl]-2-methoxybutan-1-amine.
What is the SMILES notation for 4-(3,3-dimethoxypropylphosphanyl)-2-[2-(3,3-dimethoxypropylphosphanyl)ethyl]-2-methoxybutan-1-amine?
The canonical SMILES for 4-(3,3-dimethoxypropylphosphanyl)-2-[2-(3,3-dimethoxypropylphosphanyl)ethyl]-2-methoxybutan-1-amine is COC(CCPCCC(CN)(CCPCCC(OC)OC)OC)OC.
What is the InChIKey of 4-(3,3-dimethoxypropylphosphanyl)-2-[2-(3,3-dimethoxypropylphosphanyl)ethyl]-2-methoxybutan-1-amine?
The InChIKey is KRLXFYKCSUHFBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H39NO5P2/c1-19-15(20-2)6-10-24-12-8-17(14-18,23-5)9-13-25-11-7-16(21-3)22-4/h15-16,24-25H,6-14,18H2,1-5H3.
What are the key properties of 4-(3,3-dimethoxypropylphosphanyl)-2-[2-(3,3-dimethoxypropylphosphanyl)ethyl]-2-methoxybutan-1-amine?
4-(3,3-dimethoxypropylphosphanyl)-2-[2-(3,3-dimethoxypropylphosphanyl)ethyl]-2-methoxybutan-1-amine has a molecular weight of 399.45 g/mol, XLogP of 2.49, 18 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,3-dimethoxypropylphosphanyl)-2-[2-(3,3-dimethoxypropylphosphanyl)ethyl]-2-methoxybutan-1-amine is sourced from PubChem (CID 56974933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).