4-[(5R)-5-(pyrrolidin-1-ylmethyl)-4,5-dihydro-1,3-oxazol-2-yl]aniline;hydrochloride

C14H20ClN3O — CID 24828604

IUPAC4-[(5R)-5-(pyrrolidin-1-ylmethyl)-4,5-dihydro-1,3-oxazol-2-yl]aniline;hydrochloride
SMILESCl.Nc1ccc(C2=NC[C@@H](CN3CCCC3)O2)cc1
InChIInChI=1S/C14H19N3O.ClH/c15-12-5-3-11(4-6-12)14-16-9-13(18-14)10-17-7-1-2-8-17;/h3-6,13H,1-2,7-10,15H2;1H/t13-;/m0./s1
InChIKeyVOHKKSPQAUXTKP-ZOWNYOTGSA-N
MW281.79 g/mol
LogP1.93
Rot. Bonds3

About 4-[(5R)-5-(pyrrolidin-1-ylmethyl)-4,5-dihydro-1,3-oxazol-2-yl]aniline;hydrochloride

4-[(5R)-5-(pyrrolidin-1-ylmethyl)-4,5-dihydro-1,3-oxazol-2-yl]aniline;hydrochloride (PubChem CID 24828604) has the molecular formula C14H20ClN3O and a molecular weight of 281.79 g/mol. Its IUPAC name is 4-[(5R)-5-(pyrrolidin-1-ylmethyl)-4,5-dihydro-1,3-oxazol-2-yl]aniline;hydrochloride.

Molecular Properties

Compound Name4-[(5R)-5-(pyrrolidin-1-ylmethyl)-4,5-dihydro-1,3-oxazol-2-yl]aniline;hydrochloride
PubChem CID24828604
Molecular FormulaC14H20ClN3O
Molecular Weight281.79 g/mol
Exact Mass281.13
IUPAC Name4-[(5R)-5-(pyrrolidin-1-ylmethyl)-4,5-dihydro-1,3-oxazol-2-yl]aniline;hydrochloride
SMILESCl.Nc1ccc(C2=NC[C@@H](CN3CCCC3)O2)cc1
InChIInChI=1S/C14H19N3O.ClH/c15-12-5-3-11(4-6-12)14-16-9-13(18-14)10-17-7-1-2-8-17;/h3-6,13H,1-2,7-10,15H2;1H/t13-;/m0./s1
InChIKeyVOHKKSPQAUXTKP-ZOWNYOTGSA-N
XLogP1.93
TPSA50.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.79
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-[(4S)-4-(pyrrolidin-1-ylmethyl)-4,5-dihydro-1,3-oxazol-2-yl]aniline
CID 24828602
1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidine;hydrochloride
CID 15559215
1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidine;hydrochloride
CID 15559214
5-(3,6-dihydro-2H-pyridin-1-ylmethyl)-4,5-dihydro-1,3-oxazol-2-amine
CID 11052265
5-(fluoromethyl)-2-(4-methoxyphenyl)-4,5-dihydro-1,3-oxazole
CID 138964471
3-[2-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazol-5-yl]propan-1-amine
CID 115060752
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidine
CID 6040
4-(azacyclododec-1-ylmethyl)aniline
CID 70405299
2-(pyrrolidin-1-ylmethyl)-3,4-dihydro-2H-1,4-benzoxazine
CID 43199391
1-(oxiran-2-ylmethyl)pyrrolidine
CID 13313617
1-[[(2R)-oxiran-2-yl]methyl]pyrrolidine
CID 40505235
2-ethyl-4-(2-pyrrolidin-1-ylethyl)-2,3-dihydro-1,4-benzoxazin-7-amine
CID 82025387

Frequently Asked Questions

What is the IUPAC name of 4-[(5R)-5-(pyrrolidin-1-ylmethyl)-4,5-dihydro-1,3-oxazol-2-yl]aniline;hydrochloride?
The IUPAC name of 4-[(5R)-5-(pyrrolidin-1-ylmethyl)-4,5-dihydro-1,3-oxazol-2-yl]aniline;hydrochloride (CID 24828604) is 4-[(5R)-5-(pyrrolidin-1-ylmethyl)-4,5-dihydro-1,3-oxazol-2-yl]aniline;hydrochloride.
What is the SMILES notation for 4-[(5R)-5-(pyrrolidin-1-ylmethyl)-4,5-dihydro-1,3-oxazol-2-yl]aniline;hydrochloride?
The canonical SMILES for 4-[(5R)-5-(pyrrolidin-1-ylmethyl)-4,5-dihydro-1,3-oxazol-2-yl]aniline;hydrochloride is Cl.Nc1ccc(C2=NC[C@@H](CN3CCCC3)O2)cc1.
What is the InChIKey of 4-[(5R)-5-(pyrrolidin-1-ylmethyl)-4,5-dihydro-1,3-oxazol-2-yl]aniline;hydrochloride?
The InChIKey is VOHKKSPQAUXTKP-ZOWNYOTGSA-N. The full InChI is InChI=1S/C14H19N3O.ClH/c15-12-5-3-11(4-6-12)14-16-9-13(18-14)10-17-7-1-2-8-17;/h3-6,13H,1-2,7-10,15H2;1H/t13-;/m0./s1.
What are the key properties of 4-[(5R)-5-(pyrrolidin-1-ylmethyl)-4,5-dihydro-1,3-oxazol-2-yl]aniline;hydrochloride?
4-[(5R)-5-(pyrrolidin-1-ylmethyl)-4,5-dihydro-1,3-oxazol-2-yl]aniline;hydrochloride has a molecular weight of 281.79 g/mol, XLogP of 1.93, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5R)-5-(pyrrolidin-1-ylmethyl)-4,5-dihydro-1,3-oxazol-2-yl]aniline;hydrochloride is sourced from PubChem (CID 24828604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).