3-methyl-N-[(3-methylfuran-2-yl)methyl]-2-(4-methylpiperazin-1-yl)butan-1-amine

C16H29N3O — CID 115652029

IUPAC3-methyl-N-[(3-methylfuran-2-yl)methyl]-2-(4-methylpiperazin-1-yl)butan-1-amine
SMILESCc1ccoc1CNCC(C(C)C)N1CCN(C)CC1
InChIInChI=1S/C16H29N3O/c1-13(2)15(19-8-6-18(4)7-9-19)11-17-12-16-14(3)5-10-20-16/h5,10,13,15,17H,6-9,11-12H2,1-4H3
InChIKeyLDULWUSRBFISOO-UHFFFAOYSA-N
MW279.43 g/mol
LogP1.95
Rot. Bonds6

About 3-methyl-N-[(3-methylfuran-2-yl)methyl]-2-(4-methylpiperazin-1-yl)butan-1-amine

3-methyl-N-[(3-methylfuran-2-yl)methyl]-2-(4-methylpiperazin-1-yl)butan-1-amine (PubChem CID 115652029) has the molecular formula C16H29N3O and a molecular weight of 279.43 g/mol. Its IUPAC name is 3-methyl-N-[(3-methylfuran-2-yl)methyl]-2-(4-methylpiperazin-1-yl)butan-1-amine.

Molecular Properties

Compound Name3-methyl-N-[(3-methylfuran-2-yl)methyl]-2-(4-methylpiperazin-1-yl)butan-1-amine
PubChem CID115652029
Molecular FormulaC16H29N3O
Molecular Weight279.43 g/mol
Exact Mass279.23
IUPAC Name3-methyl-N-[(3-methylfuran-2-yl)methyl]-2-(4-methylpiperazin-1-yl)butan-1-amine
SMILESCc1ccoc1CNCC(C(C)C)N1CCN(C)CC1
InChIInChI=1S/C16H29N3O/c1-13(2)15(19-8-6-18(4)7-9-19)11-17-12-16-14(3)5-10-20-16/h5,10,13,15,17H,6-9,11-12H2,1-4H3
InChIKeyLDULWUSRBFISOO-UHFFFAOYSA-N
XLogP1.95
TPSA31.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.43
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-methyl-N-[(3-methylfuran-2-yl)methyl]propan-1-amine
CID 60985208
N-[(3-methylfuran-2-yl)methyl]-3-(4-methylpiperazin-1-yl)propan-1-amine
CID 115651689
3-methyl-N-[(3-methylphenyl)methyl]-2-(4-methylpiperazin-1-yl)butan-1-amine
CID 60760102
(2R)-1-[(3-methylfuran-2-yl)methylamino]propan-2-ol
CID 103884242
4-[[[(2R)-3-methyl-2-(4-methylpiperazin-1-yl)butyl]amino]methyl]benzonitrile
CID 94193713
2-methyl-3-[(3-methylfuran-2-yl)methylamino]propanenitrile
CID 104587012
3-methyl-N-[(1-methylimidazol-2-yl)methyl]-2-(4-methylpiperazin-1-yl)butan-1-amine
CID 62350137
N-[(2-chloro-3,4-dimethoxyphenyl)methyl]-3-methyl-2-(4-methylpiperazin-1-yl)butan-1-amine
CID 119126653
1-cyclopropyl-2-[(3-methylfuran-2-yl)methylamino]ethanol
CID 115653950
2-ethyl-N-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]butan-1-amine
CID 60761134
N-[(3-methylfuran-2-yl)methyl]-1-(4-methylmorpholin-2-yl)methanamine
CID 115653459
2,4-diiodo-6-[[[(2S)-3-methyl-2-(4-methylpiperazin-1-yl)butyl]amino]methyl]phenol
CID 124863844

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[(3-methylfuran-2-yl)methyl]-2-(4-methylpiperazin-1-yl)butan-1-amine?
The IUPAC name of 3-methyl-N-[(3-methylfuran-2-yl)methyl]-2-(4-methylpiperazin-1-yl)butan-1-amine (CID 115652029) is 3-methyl-N-[(3-methylfuran-2-yl)methyl]-2-(4-methylpiperazin-1-yl)butan-1-amine.
What is the SMILES notation for 3-methyl-N-[(3-methylfuran-2-yl)methyl]-2-(4-methylpiperazin-1-yl)butan-1-amine?
The canonical SMILES for 3-methyl-N-[(3-methylfuran-2-yl)methyl]-2-(4-methylpiperazin-1-yl)butan-1-amine is Cc1ccoc1CNCC(C(C)C)N1CCN(C)CC1.
What is the InChIKey of 3-methyl-N-[(3-methylfuran-2-yl)methyl]-2-(4-methylpiperazin-1-yl)butan-1-amine?
The InChIKey is LDULWUSRBFISOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29N3O/c1-13(2)15(19-8-6-18(4)7-9-19)11-17-12-16-14(3)5-10-20-16/h5,10,13,15,17H,6-9,11-12H2,1-4H3.
What are the key properties of 3-methyl-N-[(3-methylfuran-2-yl)methyl]-2-(4-methylpiperazin-1-yl)butan-1-amine?
3-methyl-N-[(3-methylfuran-2-yl)methyl]-2-(4-methylpiperazin-1-yl)butan-1-amine has a molecular weight of 279.43 g/mol, XLogP of 1.95, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[(3-methylfuran-2-yl)methyl]-2-(4-methylpiperazin-1-yl)butan-1-amine is sourced from PubChem (CID 115652029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).