N-(3,4-dihydro-2H-pyran-2-ylmethyl)-3-methyl-2-(4-methylpiperazin-1-yl)butan-1-amine

C16H31N3O — CID 62065646

IUPACN-(3,4-dihydro-2H-pyran-2-ylmethyl)-3-methyl-2-(4-methylpiperazin-1-yl)butan-1-amine
SMILESCC(C)C(CNCC1CCC=CO1)N1CCN(C)CC1
InChIInChI=1S/C16H31N3O/c1-14(2)16(19-9-7-18(3)8-10-19)13-17-12-15-6-4-5-11-20-15/h5,11,14-17H,4,6-10,12-13H2,1-3H3
InChIKeySREFNTNURFAOFD-UHFFFAOYSA-N
MW281.44 g/mol
LogP1.54
Rot. Bonds6

About N-(3,4-dihydro-2H-pyran-2-ylmethyl)-3-methyl-2-(4-methylpiperazin-1-yl)butan-1-amine

N-(3,4-dihydro-2H-pyran-2-ylmethyl)-3-methyl-2-(4-methylpiperazin-1-yl)butan-1-amine (PubChem CID 62065646) has the molecular formula C16H31N3O and a molecular weight of 281.44 g/mol. Its IUPAC name is N-(3,4-dihydro-2H-pyran-2-ylmethyl)-3-methyl-2-(4-methylpiperazin-1-yl)butan-1-amine.

Molecular Properties

Compound NameN-(3,4-dihydro-2H-pyran-2-ylmethyl)-3-methyl-2-(4-methylpiperazin-1-yl)butan-1-amine
PubChem CID62065646
Molecular FormulaC16H31N3O
Molecular Weight281.44 g/mol
Exact Mass281.25
IUPAC NameN-(3,4-dihydro-2H-pyran-2-ylmethyl)-3-methyl-2-(4-methylpiperazin-1-yl)butan-1-amine
SMILESCC(C)C(CNCC1CCC=CO1)N1CCN(C)CC1
InChIInChI=1S/C16H31N3O/c1-14(2)16(19-9-7-18(3)8-10-19)13-17-12-15-6-4-5-11-20-15/h5,11,14-17H,4,6-10,12-13H2,1-3H3
InChIKeySREFNTNURFAOFD-UHFFFAOYSA-N
XLogP1.54
TPSA27.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.44
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(3,4-dihydro-2H-pyran-2-ylmethyl)-3-methyl-2-(4-methylpiperazin-1-yl)butan-1-amine?
The IUPAC name of N-(3,4-dihydro-2H-pyran-2-ylmethyl)-3-methyl-2-(4-methylpiperazin-1-yl)butan-1-amine (CID 62065646) is N-(3,4-dihydro-2H-pyran-2-ylmethyl)-3-methyl-2-(4-methylpiperazin-1-yl)butan-1-amine.
What is the SMILES notation for N-(3,4-dihydro-2H-pyran-2-ylmethyl)-3-methyl-2-(4-methylpiperazin-1-yl)butan-1-amine?
The canonical SMILES for N-(3,4-dihydro-2H-pyran-2-ylmethyl)-3-methyl-2-(4-methylpiperazin-1-yl)butan-1-amine is CC(C)C(CNCC1CCC=CO1)N1CCN(C)CC1.
What is the InChIKey of N-(3,4-dihydro-2H-pyran-2-ylmethyl)-3-methyl-2-(4-methylpiperazin-1-yl)butan-1-amine?
The InChIKey is SREFNTNURFAOFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31N3O/c1-14(2)16(19-9-7-18(3)8-10-19)13-17-12-15-6-4-5-11-20-15/h5,11,14-17H,4,6-10,12-13H2,1-3H3.
What are the key properties of N-(3,4-dihydro-2H-pyran-2-ylmethyl)-3-methyl-2-(4-methylpiperazin-1-yl)butan-1-amine?
N-(3,4-dihydro-2H-pyran-2-ylmethyl)-3-methyl-2-(4-methylpiperazin-1-yl)butan-1-amine has a molecular weight of 281.44 g/mol, XLogP of 1.54, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dihydro-2H-pyran-2-ylmethyl)-3-methyl-2-(4-methylpiperazin-1-yl)butan-1-amine is sourced from PubChem (CID 62065646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).