(3R,5S)-5-[[methyl-[(2-phenyl-1H-imidazol-5-yl)methyl]amino]methyl]pyrrolidin-3-ol

C16H22N4O — CID 154759749

IUPAC(3R,5S)-5-[[methyl-[(2-phenyl-1H-imidazol-5-yl)methyl]amino]methyl]pyrrolidin-3-ol
SMILESCN(Cc1cnc(-c2ccccc2)[nH]1)C[C@@H]1C[C@@H](O)CN1
InChIInChI=1S/C16H22N4O/c1-20(10-13-7-15(21)9-17-13)11-14-8-18-16(19-14)12-5-3-2-4-6-12/h2-6,8,13,15,17,21H,7,9-11H2,1H3,(H,18,19)/t13-,15+/m0/s1
InChIKeyQKCSEHJEZDGFFD-DZGCQCFKSA-N
MW286.38 g/mol
LogP1.23
Rot. Bonds5

About (3R,5S)-5-[[methyl-[(2-phenyl-1H-imidazol-5-yl)methyl]amino]methyl]pyrrolidin-3-ol

(3R,5S)-5-[[methyl-[(2-phenyl-1H-imidazol-5-yl)methyl]amino]methyl]pyrrolidin-3-ol (PubChem CID 154759749) has the molecular formula C16H22N4O and a molecular weight of 286.38 g/mol. Its IUPAC name is (3R,5S)-5-[[methyl-[(2-phenyl-1H-imidazol-5-yl)methyl]amino]methyl]pyrrolidin-3-ol.

Molecular Properties

Compound Name(3R,5S)-5-[[methyl-[(2-phenyl-1H-imidazol-5-yl)methyl]amino]methyl]pyrrolidin-3-ol
PubChem CID154759749
Molecular FormulaC16H22N4O
Molecular Weight286.38 g/mol
Exact Mass286.18
IUPAC Name(3R,5S)-5-[[methyl-[(2-phenyl-1H-imidazol-5-yl)methyl]amino]methyl]pyrrolidin-3-ol
SMILESCN(Cc1cnc(-c2ccccc2)[nH]1)C[C@@H]1C[C@@H](O)CN1
InChIInChI=1S/C16H22N4O/c1-20(10-13-7-15(21)9-17-13)11-14-8-18-16(19-14)12-5-3-2-4-6-12/h2-6,8,13,15,17,21H,7,9-11H2,1H3,(H,18,19)/t13-,15+/m0/s1
InChIKeyQKCSEHJEZDGFFD-DZGCQCFKSA-N
XLogP1.23
TPSA64.18 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.38
LogP ≤ 51.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3R,5S)-5-[[methyl-[(2-phenyl-1H-imidazol-5-yl)methyl]amino]methyl]pyrrolidin-3-ol?
The IUPAC name of (3R,5S)-5-[[methyl-[(2-phenyl-1H-imidazol-5-yl)methyl]amino]methyl]pyrrolidin-3-ol (CID 154759749) is (3R,5S)-5-[[methyl-[(2-phenyl-1H-imidazol-5-yl)methyl]amino]methyl]pyrrolidin-3-ol.
What is the SMILES notation for (3R,5S)-5-[[methyl-[(2-phenyl-1H-imidazol-5-yl)methyl]amino]methyl]pyrrolidin-3-ol?
The canonical SMILES for (3R,5S)-5-[[methyl-[(2-phenyl-1H-imidazol-5-yl)methyl]amino]methyl]pyrrolidin-3-ol is CN(Cc1cnc(-c2ccccc2)[nH]1)C[C@@H]1C[C@@H](O)CN1.
What is the InChIKey of (3R,5S)-5-[[methyl-[(2-phenyl-1H-imidazol-5-yl)methyl]amino]methyl]pyrrolidin-3-ol?
The InChIKey is QKCSEHJEZDGFFD-DZGCQCFKSA-N. The full InChI is InChI=1S/C16H22N4O/c1-20(10-13-7-15(21)9-17-13)11-14-8-18-16(19-14)12-5-3-2-4-6-12/h2-6,8,13,15,17,21H,7,9-11H2,1H3,(H,18,19)/t13-,15+/m0/s1.
What are the key properties of (3R,5S)-5-[[methyl-[(2-phenyl-1H-imidazol-5-yl)methyl]amino]methyl]pyrrolidin-3-ol?
(3R,5S)-5-[[methyl-[(2-phenyl-1H-imidazol-5-yl)methyl]amino]methyl]pyrrolidin-3-ol has a molecular weight of 286.38 g/mol, XLogP of 1.23, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S)-5-[[methyl-[(2-phenyl-1H-imidazol-5-yl)methyl]amino]methyl]pyrrolidin-3-ol is sourced from PubChem (CID 154759749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).