N-(1,4-dioxan-2-ylmethyl)-N-methyl-3-(2-methylimidazol-1-yl)propan-1-amine

C13H23N3O2 — CID 91839527

IUPACN-(1,4-dioxan-2-ylmethyl)-N-methyl-3-(2-methylimidazol-1-yl)propan-1-amine
SMILESCc1nccn1CCCN(C)CC1COCCO1
InChIInChI=1S/C13H23N3O2/c1-12-14-4-7-16(12)6-3-5-15(2)10-13-11-17-8-9-18-13/h4,7,13H,3,5-6,8-11H2,1-2H3
InChIKeyZVVHVTRVFIJNKA-UHFFFAOYSA-N
MW253.35 g/mol
LogP0.93
Rot. Bonds6

About N-(1,4-dioxan-2-ylmethyl)-N-methyl-3-(2-methylimidazol-1-yl)propan-1-amine

N-(1,4-dioxan-2-ylmethyl)-N-methyl-3-(2-methylimidazol-1-yl)propan-1-amine (PubChem CID 91839527) has the molecular formula C13H23N3O2 and a molecular weight of 253.35 g/mol. Its IUPAC name is N-(1,4-dioxan-2-ylmethyl)-N-methyl-3-(2-methylimidazol-1-yl)propan-1-amine.

Molecular Properties

Compound NameN-(1,4-dioxan-2-ylmethyl)-N-methyl-3-(2-methylimidazol-1-yl)propan-1-amine
PubChem CID91839527
Molecular FormulaC13H23N3O2
Molecular Weight253.35 g/mol
Exact Mass253.18
IUPAC NameN-(1,4-dioxan-2-ylmethyl)-N-methyl-3-(2-methylimidazol-1-yl)propan-1-amine
SMILESCc1nccn1CCCN(C)CC1COCCO1
InChIInChI=1S/C13H23N3O2/c1-12-14-4-7-16(12)6-3-5-15(2)10-13-11-17-8-9-18-13/h4,7,13H,3,5-6,8-11H2,1-2H3
InChIKeyZVVHVTRVFIJNKA-UHFFFAOYSA-N
XLogP0.93
TPSA39.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.35
LogP ≤ 50.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(1,4-dioxan-2-ylmethyl)-N-methyl-3-(2-methylimidazol-1-yl)propan-1-amine?
The IUPAC name of N-(1,4-dioxan-2-ylmethyl)-N-methyl-3-(2-methylimidazol-1-yl)propan-1-amine (CID 91839527) is N-(1,4-dioxan-2-ylmethyl)-N-methyl-3-(2-methylimidazol-1-yl)propan-1-amine.
What is the SMILES notation for N-(1,4-dioxan-2-ylmethyl)-N-methyl-3-(2-methylimidazol-1-yl)propan-1-amine?
The canonical SMILES for N-(1,4-dioxan-2-ylmethyl)-N-methyl-3-(2-methylimidazol-1-yl)propan-1-amine is Cc1nccn1CCCN(C)CC1COCCO1.
What is the InChIKey of N-(1,4-dioxan-2-ylmethyl)-N-methyl-3-(2-methylimidazol-1-yl)propan-1-amine?
The InChIKey is ZVVHVTRVFIJNKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O2/c1-12-14-4-7-16(12)6-3-5-15(2)10-13-11-17-8-9-18-13/h4,7,13H,3,5-6,8-11H2,1-2H3.
What are the key properties of N-(1,4-dioxan-2-ylmethyl)-N-methyl-3-(2-methylimidazol-1-yl)propan-1-amine?
N-(1,4-dioxan-2-ylmethyl)-N-methyl-3-(2-methylimidazol-1-yl)propan-1-amine has a molecular weight of 253.35 g/mol, XLogP of 0.93, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,4-dioxan-2-ylmethyl)-N-methyl-3-(2-methylimidazol-1-yl)propan-1-amine is sourced from PubChem (CID 91839527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).