(2S,3S)-2-(1-methylimidazol-2-yl)-N-[(1-methylpyrrol-3-yl)methyl]oxan-3-amine

C15H22N4O — CID 128992956

IUPAC(2S,3S)-2-(1-methylimidazol-2-yl)-N-[(1-methylpyrrol-3-yl)methyl]oxan-3-amine
SMILESCn1ccc(CN[C@H]2CCCO[C@@H]2c2nccn2C)c1
InChIInChI=1S/C15H22N4O/c1-18-7-5-12(11-18)10-17-13-4-3-9-20-14(13)15-16-6-8-19(15)2/h5-8,11,13-14,17H,3-4,9-10H2,1-2H3/t13-,14-/m0/s1
InChIKeyAMQYIMAPXKULOR-KBPBESRZSA-N
MW274.37 g/mol
LogP1.77
Rot. Bonds4

About (2S,3S)-2-(1-methylimidazol-2-yl)-N-[(1-methylpyrrol-3-yl)methyl]oxan-3-amine

(2S,3S)-2-(1-methylimidazol-2-yl)-N-[(1-methylpyrrol-3-yl)methyl]oxan-3-amine (PubChem CID 128992956) has the molecular formula C15H22N4O and a molecular weight of 274.37 g/mol. Its IUPAC name is (2S,3S)-2-(1-methylimidazol-2-yl)-N-[(1-methylpyrrol-3-yl)methyl]oxan-3-amine.

Molecular Properties

Compound Name(2S,3S)-2-(1-methylimidazol-2-yl)-N-[(1-methylpyrrol-3-yl)methyl]oxan-3-amine
PubChem CID128992956
Molecular FormulaC15H22N4O
Molecular Weight274.37 g/mol
Exact Mass274.18
IUPAC Name(2S,3S)-2-(1-methylimidazol-2-yl)-N-[(1-methylpyrrol-3-yl)methyl]oxan-3-amine
SMILESCn1ccc(CN[C@H]2CCCO[C@@H]2c2nccn2C)c1
InChIInChI=1S/C15H22N4O/c1-18-7-5-12(11-18)10-17-13-4-3-9-20-14(13)15-16-6-8-19(15)2/h5-8,11,13-14,17H,3-4,9-10H2,1-2H3/t13-,14-/m0/s1
InChIKeyAMQYIMAPXKULOR-KBPBESRZSA-N
XLogP1.77
TPSA44.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.37
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-(1-methylimidazol-2-yl)-N-[(1-methylpyrrol-3-yl)methyl]oxan-3-amine?
The IUPAC name of (2S,3S)-2-(1-methylimidazol-2-yl)-N-[(1-methylpyrrol-3-yl)methyl]oxan-3-amine (CID 128992956) is (2S,3S)-2-(1-methylimidazol-2-yl)-N-[(1-methylpyrrol-3-yl)methyl]oxan-3-amine.
What is the SMILES notation for (2S,3S)-2-(1-methylimidazol-2-yl)-N-[(1-methylpyrrol-3-yl)methyl]oxan-3-amine?
The canonical SMILES for (2S,3S)-2-(1-methylimidazol-2-yl)-N-[(1-methylpyrrol-3-yl)methyl]oxan-3-amine is Cn1ccc(CN[C@H]2CCCO[C@@H]2c2nccn2C)c1.
What is the InChIKey of (2S,3S)-2-(1-methylimidazol-2-yl)-N-[(1-methylpyrrol-3-yl)methyl]oxan-3-amine?
The InChIKey is AMQYIMAPXKULOR-KBPBESRZSA-N. The full InChI is InChI=1S/C15H22N4O/c1-18-7-5-12(11-18)10-17-13-4-3-9-20-14(13)15-16-6-8-19(15)2/h5-8,11,13-14,17H,3-4,9-10H2,1-2H3/t13-,14-/m0/s1.
What are the key properties of (2S,3S)-2-(1-methylimidazol-2-yl)-N-[(1-methylpyrrol-3-yl)methyl]oxan-3-amine?
(2S,3S)-2-(1-methylimidazol-2-yl)-N-[(1-methylpyrrol-3-yl)methyl]oxan-3-amine has a molecular weight of 274.37 g/mol, XLogP of 1.77, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-(1-methylimidazol-2-yl)-N-[(1-methylpyrrol-3-yl)methyl]oxan-3-amine is sourced from PubChem (CID 128992956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).