(3S)-N-methyl-3-(5-methylfuran-2-yl)-N-[2-(2-methylimidazol-1-yl)ethyl]butan-1-amine

C16H25N3O — CID 99929717

IUPAC(3S)-N-methyl-3-(5-methylfuran-2-yl)-N-[2-(2-methylimidazol-1-yl)ethyl]butan-1-amine
SMILESCc1ccc([C@@H](C)CCN(C)CCn2ccnc2C)o1
InChIInChI=1S/C16H25N3O/c1-13(16-6-5-14(2)20-16)7-9-18(4)11-12-19-10-8-17-15(19)3/h5-6,8,10,13H,7,9,11-12H2,1-4H3/t13-/m0/s1
InChIKeyWUPFLTVCRRTQRO-ZDUSSCGKSA-N
MW275.40 g/mol
LogP3.22
Rot. Bonds7

About (3S)-N-methyl-3-(5-methylfuran-2-yl)-N-[2-(2-methylimidazol-1-yl)ethyl]butan-1-amine

(3S)-N-methyl-3-(5-methylfuran-2-yl)-N-[2-(2-methylimidazol-1-yl)ethyl]butan-1-amine (PubChem CID 99929717) has the molecular formula C16H25N3O and a molecular weight of 275.40 g/mol. Its IUPAC name is (3S)-N-methyl-3-(5-methylfuran-2-yl)-N-[2-(2-methylimidazol-1-yl)ethyl]butan-1-amine.

Molecular Properties

Compound Name(3S)-N-methyl-3-(5-methylfuran-2-yl)-N-[2-(2-methylimidazol-1-yl)ethyl]butan-1-amine
PubChem CID99929717
Molecular FormulaC16H25N3O
Molecular Weight275.40 g/mol
Exact Mass275.20
IUPAC Name(3S)-N-methyl-3-(5-methylfuran-2-yl)-N-[2-(2-methylimidazol-1-yl)ethyl]butan-1-amine
SMILESCc1ccc([C@@H](C)CCN(C)CCn2ccnc2C)o1
InChIInChI=1S/C16H25N3O/c1-13(16-6-5-14(2)20-16)7-9-18(4)11-12-19-10-8-17-15(19)3/h5-6,8,10,13H,7,9,11-12H2,1-4H3/t13-/m0/s1
InChIKeyWUPFLTVCRRTQRO-ZDUSSCGKSA-N
XLogP3.22
TPSA34.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.40
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S)-N-methyl-3-(5-methylfuran-2-yl)-N-[2-(2-methylimidazol-1-yl)ethyl]butan-1-amine?
The IUPAC name of (3S)-N-methyl-3-(5-methylfuran-2-yl)-N-[2-(2-methylimidazol-1-yl)ethyl]butan-1-amine (CID 99929717) is (3S)-N-methyl-3-(5-methylfuran-2-yl)-N-[2-(2-methylimidazol-1-yl)ethyl]butan-1-amine.
What is the SMILES notation for (3S)-N-methyl-3-(5-methylfuran-2-yl)-N-[2-(2-methylimidazol-1-yl)ethyl]butan-1-amine?
The canonical SMILES for (3S)-N-methyl-3-(5-methylfuran-2-yl)-N-[2-(2-methylimidazol-1-yl)ethyl]butan-1-amine is Cc1ccc([C@@H](C)CCN(C)CCn2ccnc2C)o1.
What is the InChIKey of (3S)-N-methyl-3-(5-methylfuran-2-yl)-N-[2-(2-methylimidazol-1-yl)ethyl]butan-1-amine?
The InChIKey is WUPFLTVCRRTQRO-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H25N3O/c1-13(16-6-5-14(2)20-16)7-9-18(4)11-12-19-10-8-17-15(19)3/h5-6,8,10,13H,7,9,11-12H2,1-4H3/t13-/m0/s1.
What are the key properties of (3S)-N-methyl-3-(5-methylfuran-2-yl)-N-[2-(2-methylimidazol-1-yl)ethyl]butan-1-amine?
(3S)-N-methyl-3-(5-methylfuran-2-yl)-N-[2-(2-methylimidazol-1-yl)ethyl]butan-1-amine has a molecular weight of 275.40 g/mol, XLogP of 3.22, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-methyl-3-(5-methylfuran-2-yl)-N-[2-(2-methylimidazol-1-yl)ethyl]butan-1-amine is sourced from PubChem (CID 99929717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).