1-prop-2-enoxy-3-(2,4,4-trimethylpentan-2-ylamino)propan-2-ol;dihydrochloride

C14H31Cl2NO2 — CID 18593553

IUPAC1-prop-2-enoxy-3-(2,4,4-trimethylpentan-2-ylamino)propan-2-ol;dihydrochloride
SMILESC=CCOCC(O)CNC(C)(C)CC(C)(C)C.Cl.Cl
InChIInChI=1S/C14H29NO2.2ClH/c1-7-8-17-10-12(16)9-15-14(5,6)11-13(2,3)4;;/h7,12,15-16H,1,8-11H2,2-6H3;2*1H
InChIKeyMSQYWDFGSMUKDA-UHFFFAOYSA-N
MW316.31 g/mol
LogP3.20
Rot. Bonds8

About 1-prop-2-enoxy-3-(2,4,4-trimethylpentan-2-ylamino)propan-2-ol;dihydrochloride

1-prop-2-enoxy-3-(2,4,4-trimethylpentan-2-ylamino)propan-2-ol;dihydrochloride (PubChem CID 18593553) has the molecular formula C14H31Cl2NO2 and a molecular weight of 316.31 g/mol. Its IUPAC name is 1-prop-2-enoxy-3-(2,4,4-trimethylpentan-2-ylamino)propan-2-ol;dihydrochloride.

Molecular Properties

Compound Name1-prop-2-enoxy-3-(2,4,4-trimethylpentan-2-ylamino)propan-2-ol;dihydrochloride
PubChem CID18593553
Molecular FormulaC14H31Cl2NO2
Molecular Weight316.31 g/mol
Exact Mass315.17
IUPAC Name1-prop-2-enoxy-3-(2,4,4-trimethylpentan-2-ylamino)propan-2-ol;dihydrochloride
SMILESC=CCOCC(O)CNC(C)(C)CC(C)(C)C.Cl.Cl
InChIInChI=1S/C14H29NO2.2ClH/c1-7-8-17-10-12(16)9-15-14(5,6)11-13(2,3)4;;/h7,12,15-16H,1,8-11H2,2-6H3;2*1H
InChIKeyMSQYWDFGSMUKDA-UHFFFAOYSA-N
XLogP3.20
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.31
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-prop-2-enoxy-3-(2,4,4-trimethylpentan-2-ylamino)propan-2-ol;dihydrochloride?
The IUPAC name of 1-prop-2-enoxy-3-(2,4,4-trimethylpentan-2-ylamino)propan-2-ol;dihydrochloride (CID 18593553) is 1-prop-2-enoxy-3-(2,4,4-trimethylpentan-2-ylamino)propan-2-ol;dihydrochloride.
What is the SMILES notation for 1-prop-2-enoxy-3-(2,4,4-trimethylpentan-2-ylamino)propan-2-ol;dihydrochloride?
The canonical SMILES for 1-prop-2-enoxy-3-(2,4,4-trimethylpentan-2-ylamino)propan-2-ol;dihydrochloride is C=CCOCC(O)CNC(C)(C)CC(C)(C)C.Cl.Cl.
What is the InChIKey of 1-prop-2-enoxy-3-(2,4,4-trimethylpentan-2-ylamino)propan-2-ol;dihydrochloride?
The InChIKey is MSQYWDFGSMUKDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H29NO2.2ClH/c1-7-8-17-10-12(16)9-15-14(5,6)11-13(2,3)4;;/h7,12,15-16H,1,8-11H2,2-6H3;2*1H.
What are the key properties of 1-prop-2-enoxy-3-(2,4,4-trimethylpentan-2-ylamino)propan-2-ol;dihydrochloride?
1-prop-2-enoxy-3-(2,4,4-trimethylpentan-2-ylamino)propan-2-ol;dihydrochloride has a molecular weight of 316.31 g/mol, XLogP of 3.20, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-prop-2-enoxy-3-(2,4,4-trimethylpentan-2-ylamino)propan-2-ol;dihydrochloride is sourced from PubChem (CID 18593553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).